(2-methoxycarbonylcyclohexen-1-yl) 2-[(1R)-1-phenylethyl]pyrazole-3-carboxylate

C20H22N2O4 — CID 167321446

IUPAC(2-methoxycarbonylcyclohexen-1-yl) 2-[(1R)-1-phenylethyl]pyrazole-3-carboxylate
SMILESCOC(=O)C1=C(OC(=O)c2ccnn2[C@H](C)c2ccccc2)CCCC1
InChIInChI=1S/C20H22N2O4/c1-14(15-8-4-3-5-9-15)22-17(12-13-21-22)20(24)26-18-11-7-6-10-16(18)19(23)25-2/h3-5,8-9,12-14H,6-7,10-11H2,1-2H3/t14-/m1/s1
InChIKeyMJJHRJGCKIHHEO-CQSZACIVSA-N
MW354.41 g/mol
LogP3.65
Rot. Bonds5

About (2-methoxycarbonylcyclohexen-1-yl) 2-[(1R)-1-phenylethyl]pyrazole-3-carboxylate

(2-methoxycarbonylcyclohexen-1-yl) 2-[(1R)-1-phenylethyl]pyrazole-3-carboxylate (PubChem CID 167321446) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is (2-methoxycarbonylcyclohexen-1-yl) 2-[(1R)-1-phenylethyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Name(2-methoxycarbonylcyclohexen-1-yl) 2-[(1R)-1-phenylethyl]pyrazole-3-carboxylate
PubChem CID167321446
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name(2-methoxycarbonylcyclohexen-1-yl) 2-[(1R)-1-phenylethyl]pyrazole-3-carboxylate
SMILESCOC(=O)C1=C(OC(=O)c2ccnn2[C@H](C)c2ccccc2)CCCC1
InChIInChI=1S/C20H22N2O4/c1-14(15-8-4-3-5-9-15)22-17(12-13-21-22)20(24)26-18-11-7-6-10-16(18)19(23)25-2/h3-5,8-9,12-14H,6-7,10-11H2,1-2H3/t14-/m1/s1
InChIKeyMJJHRJGCKIHHEO-CQSZACIVSA-N
XLogP3.65
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2-methoxycarbonylcyclohexen-1-yl) 2-[(1R)-1-phenylethyl]pyrazole-3-carboxylate with MolForge

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Related Compounds

(2-methoxycarbonylcyclohexen-1-yl) 4-chloro-1-[(1R)-1-phenylethyl]pyrazole-5-carboxylate
CID 167321286
2-bromo-1-[2-[(1R)-1-phenylethyl]pyrazol-3-yl]ethanone
CID 164851447
(2-formylcyclohexen-1-yl) 5-fluoro-3-[(1R)-1-phenylethyl]triazole-4-carboxylate
CID 167321569
methyl 2-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 139436740
methane;bis(methyl 2-[[(1R)-1-phenylethyl]amino]cycloheptene-1-carboxylate);molecular hydrogen;sulfane
CID 158509744
2-(2-oxopiperidin-1-yl)-N-[2-(1-phenylethyl)pyrazol-3-yl]acetamide
CID 134707822
cyclobutyl 3-fluoro-1-[(1R)-1-phenylethyl]pyrazole-5-carboxylate
CID 167321253
(2-methoxycarbonylphenyl) 1-(1-phenylethyl)pyrrole-2-carboxylate
CID 123902718
methyl 3-ethyl-5-methyl-1-(1-phenylethyl)pyrazole-4-carboxylate
CID 152766638
cyclopropyl 3-[(1R)-1-phenylethyl]triazole-4-carboxylate
CID 167321169
tetramethyl 1-(1-phenylethyl)pyrrole-2,3,4,5-tetracarboxylate
CID 102592899
1-(oxan-4-ylmethyl)-3-[2-[(1R)-1-phenylethyl]pyrazol-3-yl]urea
CID 97275907

Frequently Asked Questions

What is the IUPAC name of (2-methoxycarbonylcyclohexen-1-yl) 2-[(1R)-1-phenylethyl]pyrazole-3-carboxylate?
The IUPAC name of (2-methoxycarbonylcyclohexen-1-yl) 2-[(1R)-1-phenylethyl]pyrazole-3-carboxylate (CID 167321446) is (2-methoxycarbonylcyclohexen-1-yl) 2-[(1R)-1-phenylethyl]pyrazole-3-carboxylate.
What is the SMILES notation for (2-methoxycarbonylcyclohexen-1-yl) 2-[(1R)-1-phenylethyl]pyrazole-3-carboxylate?
The canonical SMILES for (2-methoxycarbonylcyclohexen-1-yl) 2-[(1R)-1-phenylethyl]pyrazole-3-carboxylate is COC(=O)C1=C(OC(=O)c2ccnn2[C@H](C)c2ccccc2)CCCC1.
What is the InChIKey of (2-methoxycarbonylcyclohexen-1-yl) 2-[(1R)-1-phenylethyl]pyrazole-3-carboxylate?
The InChIKey is MJJHRJGCKIHHEO-CQSZACIVSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-14(15-8-4-3-5-9-15)22-17(12-13-21-22)20(24)26-18-11-7-6-10-16(18)19(23)25-2/h3-5,8-9,12-14H,6-7,10-11H2,1-2H3/t14-/m1/s1.
What are the key properties of (2-methoxycarbonylcyclohexen-1-yl) 2-[(1R)-1-phenylethyl]pyrazole-3-carboxylate?
(2-methoxycarbonylcyclohexen-1-yl) 2-[(1R)-1-phenylethyl]pyrazole-3-carboxylate has a molecular weight of 354.41 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxycarbonylcyclohexen-1-yl) 2-[(1R)-1-phenylethyl]pyrazole-3-carboxylate is sourced from PubChem (CID 167321446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).