3-[(2S)-butan-2-yl]oxy-1-tert-butylpyrazole;3-[(2R)-butan-2-yl]oxy-1-tert-butylpyrazole;1-tert-butyl-3-(cyclobutylmethoxy)pyrazole;1-tert-butyl-3-(cyclopropylmethoxy)pyrazole;1-tert-butyl-3-cyclopropylpyrazole;5-chloro-1-fluoro-2-methoxy-3-propan-2-ylbenzene;1-ethoxy-4-propan-2-ylbenzene;2-methoxy-1-methyl-3-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;5-methyl-2-(5-propan-2-ylthiophen-2-yl)-4H-imidazole;propan-2-ylcyclohexane — IUPAC name, SMILES, InChIKey & properties

Name: 3-[(2S)-butan-2-yl]oxy-1-tert-butylpyrazole;3-[(2R)-butan-2-yl]oxy-1-tert-butylpyrazole;1-tert-butyl-3-(cyclobutylmethoxy)pyrazole;1-tert-butyl-3-(cyclopropylmethoxy)pyrazole;1-tert-butyl-3-cyclopropylpyrazole;5-chloro-1-fluoro-2-methoxy-3-propan-2-ylbenzene;1-ethoxy-4-propan-2-ylbenzene;2-methoxy-1-methyl-3-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;5-methyl-2-(5-propan-2-ylthiophen-2-yl)-4H-imidazole;propan-2-ylcyclohexane — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 3-[(2S)-butan-2-yl]oxy-1-tert-butylpyrazole;3-[(2R)-butan-2-yl]oxy-1-tert-butylpyrazole;1-tert-butyl-3-(cyclobutylmethoxy)pyrazole;1-tert-butyl-3-(cyclopropylmethoxy)pyrazole;1-tert-butyl-3-cyclopropylpyrazole;5-chloro-1-fluoro-2-methoxy-3-propan-2-ylbenzene;1-ethoxy-4-propan-2-ylbenzene;2-methoxy-1-methyl-3-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;5-methyl-2-(5-propan-2-ylthiophen-2-yl)-4H-imidazole;propan-2-ylcyclohexane

3-[(2S)-butan-2-yl]oxy-1-tert-butylpyrazole;3-[(2R)-butan-2-yl]oxy-1-tert-butylpyrazole;1-tert-butyl-3-(cyclobutylmethoxy)pyrazole;1-tert-butyl-3-(cyclopropylmethoxy)pyrazole;1-tert-butyl-3-cyclopropylpyrazole;5-chloro-1-fluoro-2-methoxy-3-propan-2-ylbenzene;1-ethoxy-4-propan-2-ylbenzene;2-methoxy-1-methyl-3-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;5-methyl-2-(5-propan-2-ylthiophen-2-yl)-4H-imidazole;propan-2-ylcyclohexane (PubChem CID 161319324) has the molecular formula C117H184ClFN12O8S and a molecular weight of 1973.35 g/mol. Its IUPAC name is 3-[(2S)-butan-2-yl]oxy-1-tert-butylpyrazole;3-[(2R)-butan-2-yl]oxy-1-tert-butylpyrazole;1-tert-butyl-3-(cyclobutylmethoxy)pyrazole;1-tert-butyl-3-(cyclopropylmethoxy)pyrazole;1-tert-butyl-3-cyclopropylpyrazole;5-chloro-1-fluoro-2-methoxy-3-propan-2-ylbenzene;1-ethoxy-4-propan-2-ylbenzene;2-methoxy-1-methyl-3-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;5-methyl-2-(5-propan-2-ylthiophen-2-yl)-4H-imidazole;propan-2-ylcyclohexane.

Molecular Properties

Compound Name	3-[(2S)-butan-2-yl]oxy-1-tert-butylpyrazole;3-[(2R)-butan-2-yl]oxy-1-tert-butylpyrazole;1-tert-butyl-3-(cyclobutylmethoxy)pyrazole;1-tert-butyl-3-(cyclopropylmethoxy)pyrazole;1-tert-butyl-3-cyclopropylpyrazole;5-chloro-1-fluoro-2-methoxy-3-propan-2-ylbenzene;1-ethoxy-4-propan-2-ylbenzene;2-methoxy-1-methyl-3-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;5-methyl-2-(5-propan-2-ylthiophen-2-yl)-4H-imidazole;propan-2-ylcyclohexane
PubChem CID	161319324
Molecular Formula	C117H184ClFN12O8S
Molecular Weight	1973.35 g/mol
Exact Mass	1971.38
IUPAC Name	3-[(2S)-butan-2-yl]oxy-1-tert-butylpyrazole;3-[(2R)-butan-2-yl]oxy-1-tert-butylpyrazole;1-tert-butyl-3-(cyclobutylmethoxy)pyrazole;1-tert-butyl-3-(cyclopropylmethoxy)pyrazole;1-tert-butyl-3-cyclopropylpyrazole;5-chloro-1-fluoro-2-methoxy-3-propan-2-ylbenzene;1-ethoxy-4-propan-2-ylbenzene;2-methoxy-1-methyl-3-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;5-methyl-2-(5-propan-2-ylthiophen-2-yl)-4H-imidazole;propan-2-ylcyclohexane
SMILES	CC(C)(C)n1ccc(C2CC2)n1.CC(C)(C)n1ccc(OCC2CC2)n1.CC(C)(C)n1ccc(OCC2CCC2)n1.CC(C)C1CCCCC1.CC1=NC(c2ccc(C(C)C)s2)=NC1.CCOc1ccc(C(C)C)cc1.CC[C@@H](C)Oc1ccn(C(C)(C)C)n1.CC[C@H](C)Oc1ccn(C(C)(C)C)n1.COc1c(C)cccc1C(C)C.COc1c(F)cc(Cl)cc1C(C)C.COc1cccc(C(C)C)c1
InChI	InChI=1S/C12H20N2O.C11H18N2O.2C11H20N2O.C11H14N2S.2C11H16O.C10H12ClFO.C10H16N2.C10H14O.C9H18/c1-12(2,3)14-8-7-11(13-14)15-9-10-5-4-6-10;1-11(2,3)13-7-6-10(12-13)14-8-9-4-5-9;21-6-9(2)14-10-7-8-13(12-10)11(3,4)5;1-7(2)9-4-5-10(14-9)11-12-6-8(3)13-11;1-8(2)10-7-5-6-9(3)11(10)12-4;1-4-12-11-7-5-10(6-8-11)9(2)3;1-6(2)8-4-7(11)5-9(12)10(8)13-3;1-10(2,3)12-7-6-9(11-12)8-4-5-8;1-8(2)9-5-4-6-10(7-9)11-3;1-8(2)9-6-4-3-5-7-9/h7-8,10H,4-6,9H2,1-3H3;6-7,9H,4-5,8H2,1-3H3;27-9H,6H2,1-5H3;4-5,7H,6H2,1-3H3;5-8H,1-4H3;5-9H,4H2,1-3H3;4-6H,1-3H3;6-8H,4-5H2,1-3H3;4-8H,1-3H3;8-9H,3-7H2,1-2H3/t;;2*9-;;;;;;;/m..10......./s1
InChIKey	VJXSQHJYZYGURN-PJDIAYMYSA-N
XLogP	32.47
TPSA	187.66 Å²
H-Bond Donors
H-Bond Acceptors	21
Rotatable Bonds	25
Heavy Atoms	140
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1973.35
LogP ≤ 5	32.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

Analyze 3-[(2S)-butan-2-yl]oxy-1-tert-butylpyrazole;3-[(2R)-butan-2-yl]oxy-1-tert-butylpyrazole;1-tert-butyl-3-(cyclobutylmethoxy)pyrazole;1-tert-butyl-3-(cyclopropylmethoxy)pyrazole;1-tert-butyl-3-cyclopropylpyrazole;5-chloro-1-fluoro-2-methoxy-3-propan-2-ylbenzene;1-ethoxy-4-propan-2-ylbenzene;2-methoxy-1-methyl-3-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;5-methyl-2-(5-propan-2-ylthiophen-2-yl)-4H-imidazole;propan-2-ylcyclohexane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-butan-2-yl]oxy-1-tert-butylpyrazole;3-[(2R)-butan-2-yl]oxy-1-tert-butylpyrazole;1-tert-butyl-3-(cyclobutylmethoxy)pyrazole;1-tert-butyl-3-(cyclopropylmethoxy)pyrazole;1-tert-butyl-3-cyclopropylpyrazole;5-chloro-1-fluoro-2-methoxy-3-propan-2-ylbenzene;1-ethoxy-4-propan-2-ylbenzene;2-methoxy-1-methyl-3-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;5-methyl-2-(5-propan-2-ylthiophen-2-yl)-4H-imidazole;propan-2-ylcyclohexane?

The IUPAC name of 3-[(2S)-butan-2-yl]oxy-1-tert-butylpyrazole;3-[(2R)-butan-2-yl]oxy-1-tert-butylpyrazole;1-tert-butyl-3-(cyclobutylmethoxy)pyrazole;1-tert-butyl-3-(cyclopropylmethoxy)pyrazole;1-tert-butyl-3-cyclopropylpyrazole;5-chloro-1-fluoro-2-methoxy-3-propan-2-ylbenzene;1-ethoxy-4-propan-2-ylbenzene;2-methoxy-1-methyl-3-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;5-methyl-2-(5-propan-2-ylthiophen-2-yl)-4H-imidazole;propan-2-ylcyclohexane (CID 161319324) is 3-[(2S)-butan-2-yl]oxy-1-tert-butylpyrazole;3-[(2R)-butan-2-yl]oxy-1-tert-butylpyrazole;1-tert-butyl-3-(cyclobutylmethoxy)pyrazole;1-tert-butyl-3-(cyclopropylmethoxy)pyrazole;1-tert-butyl-3-cyclopropylpyrazole;5-chloro-1-fluoro-2-methoxy-3-propan-2-ylbenzene;1-ethoxy-4-propan-2-ylbenzene;2-methoxy-1-methyl-3-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;5-methyl-2-(5-propan-2-ylthiophen-2-yl)-4H-imidazole;propan-2-ylcyclohexane.

What is the SMILES notation for 3-[(2S)-butan-2-yl]oxy-1-tert-butylpyrazole;3-[(2R)-butan-2-yl]oxy-1-tert-butylpyrazole;1-tert-butyl-3-(cyclobutylmethoxy)pyrazole;1-tert-butyl-3-(cyclopropylmethoxy)pyrazole;1-tert-butyl-3-cyclopropylpyrazole;5-chloro-1-fluoro-2-methoxy-3-propan-2-ylbenzene;1-ethoxy-4-propan-2-ylbenzene;2-methoxy-1-methyl-3-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;5-methyl-2-(5-propan-2-ylthiophen-2-yl)-4H-imidazole;propan-2-ylcyclohexane?

The canonical SMILES for 3-[(2S)-butan-2-yl]oxy-1-tert-butylpyrazole;3-[(2R)-butan-2-yl]oxy-1-tert-butylpyrazole;1-tert-butyl-3-(cyclobutylmethoxy)pyrazole;1-tert-butyl-3-(cyclopropylmethoxy)pyrazole;1-tert-butyl-3-cyclopropylpyrazole;5-chloro-1-fluoro-2-methoxy-3-propan-2-ylbenzene;1-ethoxy-4-propan-2-ylbenzene;2-methoxy-1-methyl-3-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;5-methyl-2-(5-propan-2-ylthiophen-2-yl)-4H-imidazole;propan-2-ylcyclohexane is CC(C)(C)n1ccc(C2CC2)n1.CC(C)(C)n1ccc(OCC2CC2)n1.CC(C)(C)n1ccc(OCC2CCC2)n1.CC(C)C1CCCCC1.CC1=NC(c2ccc(C(C)C)s2)=NC1.CCOc1ccc(C(C)C)cc1.CC[C@@H](C)Oc1ccn(C(C)(C)C)n1.CC[C@H](C)Oc1ccn(C(C)(C)C)n1.COc1c(C)cccc1C(C)C.COc1c(F)cc(Cl)cc1C(C)C.COc1cccc(C(C)C)c1.

What is the InChIKey of 3-[(2S)-butan-2-yl]oxy-1-tert-butylpyrazole;3-[(2R)-butan-2-yl]oxy-1-tert-butylpyrazole;1-tert-butyl-3-(cyclobutylmethoxy)pyrazole;1-tert-butyl-3-(cyclopropylmethoxy)pyrazole;1-tert-butyl-3-cyclopropylpyrazole;5-chloro-1-fluoro-2-methoxy-3-propan-2-ylbenzene;1-ethoxy-4-propan-2-ylbenzene;2-methoxy-1-methyl-3-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;5-methyl-2-(5-propan-2-ylthiophen-2-yl)-4H-imidazole;propan-2-ylcyclohexane?

The InChIKey is VJXSQHJYZYGURN-PJDIAYMYSA-N. The full InChI is InChI=1S/C12H20N2O.C11H18N2O.2C11H20N2O.C11H14N2S.2C11H16O.C10H12ClFO.C10H16N2.C10H14O.C9H18/c1-12(2,3)14-8-7-11(13-14)15-9-10-5-4-6-10;1-11(2,3)13-7-6-10(12-13)14-8-9-4-5-9;2*1-6-9(2)14-10-7-8-13(12-10)11(3,4)5;1-7(2)9-4-5-10(14-9)11-12-6-8(3)13-11;1-8(2)10-7-5-6-9(3)11(10)12-4;1-4-12-11-7-5-10(6-8-11)9(2)3;1-6(2)8-4-7(11)5-9(12)10(8)13-3;1-10(2,3)12-7-6-9(11-12)8-4-5-8;1-8(2)9-5-4-6-10(7-9)11-3;1-8(2)9-6-4-3-5-7-9/h7-8,10H,4-6,9H2,1-3H3;6-7,9H,4-5,8H2,1-3H3;2*7-9H,6H2,1-5H3;4-5,7H,6H2,1-3H3;5-8H,1-4H3;5-9H,4H2,1-3H3;4-6H,1-3H3;6-8H,4-5H2,1-3H3;4-8H,1-3H3;8-9H,3-7H2,1-2H3/t;;2*9-;;;;;;;/m..10......./s1.

What are the key properties of 3-[(2S)-butan-2-yl]oxy-1-tert-butylpyrazole;3-[(2R)-butan-2-yl]oxy-1-tert-butylpyrazole;1-tert-butyl-3-(cyclobutylmethoxy)pyrazole;1-tert-butyl-3-(cyclopropylmethoxy)pyrazole;1-tert-butyl-3-cyclopropylpyrazole;5-chloro-1-fluoro-2-methoxy-3-propan-2-ylbenzene;1-ethoxy-4-propan-2-ylbenzene;2-methoxy-1-methyl-3-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;5-methyl-2-(5-propan-2-ylthiophen-2-yl)-4H-imidazole;propan-2-ylcyclohexane?

Where does this data come from?

All data for 3-[(2S)-butan-2-yl]oxy-1-tert-butylpyrazole;3-[(2R)-butan-2-yl]oxy-1-tert-butylpyrazole;1-tert-butyl-3-(cyclobutylmethoxy)pyrazole;1-tert-butyl-3-(cyclopropylmethoxy)pyrazole;1-tert-butyl-3-cyclopropylpyrazole;5-chloro-1-fluoro-2-methoxy-3-propan-2-ylbenzene;1-ethoxy-4-propan-2-ylbenzene;2-methoxy-1-methyl-3-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;5-methyl-2-(5-propan-2-ylthiophen-2-yl)-4H-imidazole;propan-2-ylcyclohexane is sourced from PubChem (CID 161319324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).