ethyl 5-methyl-3-[4-[2-(3-methylbutylamino)-2-oxoethoxy]phenyl]-1-phenylpyrazole-4-carboxylate;3-methylpentan-1-ol

C32H45N3O5 — CID 156863433

IUPACethyl 5-methyl-3-[4-[2-(3-methylbutylamino)-2-oxoethoxy]phenyl]-1-phenylpyrazole-4-carboxylate;3-methylpentan-1-ol
SMILESCCC(C)CCO.CCOC(=O)c1c(-c2ccc(OCC(=O)NCCC(C)C)cc2)nn(-c2ccccc2)c1C
InChIInChI=1S/C26H31N3O4.C6H14O/c1-5-32-26(31)24-19(4)29(21-9-7-6-8-10-21)28-25(24)20-11-13-22(14-12-20)33-17-23(30)27-16-15-18(2)3;1-3-6(2)4-5-7/h6-14,18H,5,15-17H2,1-4H3,(H,27,30);6-7H,3-5H2,1-2H3
InChIKeyKWPZQJOVJUFXLT-UHFFFAOYSA-N
MW551.73 g/mol
LogP5.98
Rot. Bonds13

About ethyl 5-methyl-3-[4-[2-(3-methylbutylamino)-2-oxoethoxy]phenyl]-1-phenylpyrazole-4-carboxylate;3-methylpentan-1-ol

ethyl 5-methyl-3-[4-[2-(3-methylbutylamino)-2-oxoethoxy]phenyl]-1-phenylpyrazole-4-carboxylate;3-methylpentan-1-ol (PubChem CID 156863433) has the molecular formula C32H45N3O5 and a molecular weight of 551.73 g/mol. Its IUPAC name is ethyl 5-methyl-3-[4-[2-(3-methylbutylamino)-2-oxoethoxy]phenyl]-1-phenylpyrazole-4-carboxylate;3-methylpentan-1-ol.

Molecular Properties

Compound Nameethyl 5-methyl-3-[4-[2-(3-methylbutylamino)-2-oxoethoxy]phenyl]-1-phenylpyrazole-4-carboxylate;3-methylpentan-1-ol
PubChem CID156863433
Molecular FormulaC32H45N3O5
Molecular Weight551.73 g/mol
Exact Mass551.34
IUPAC Nameethyl 5-methyl-3-[4-[2-(3-methylbutylamino)-2-oxoethoxy]phenyl]-1-phenylpyrazole-4-carboxylate;3-methylpentan-1-ol
SMILESCCC(C)CCO.CCOC(=O)c1c(-c2ccc(OCC(=O)NCCC(C)C)cc2)nn(-c2ccccc2)c1C
InChIInChI=1S/C26H31N3O4.C6H14O/c1-5-32-26(31)24-19(4)29(21-9-7-6-8-10-21)28-25(24)20-11-13-22(14-12-20)33-17-23(30)27-16-15-18(2)3;1-3-6(2)4-5-7/h6-14,18H,5,15-17H2,1-4H3,(H,27,30);6-7H,3-5H2,1-2H3
InChIKeyKWPZQJOVJUFXLT-UHFFFAOYSA-N
XLogP5.98
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.73
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 5-butan-2-yl-1,3-diphenylpyrazole-4-carboxylate
CID 102030318
N-(3-methylbutyl)-2-phenoxyacetamide
CID 2905656
N-(3-aminobutyl)-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 119494999
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 7557086
N-(3-aminobutyl)-2-[(2-phenoxyacetyl)amino]acetamide
CID 119497991
[2-oxo-2-(propylcarbamoylamino)ethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 2667653
[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 9074955
3,5-dimethyl-N-(4-methylpentyl)-1-phenylpyrazole-4-carboxamide
CID 33076349
N-(3-aminobutyl)-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]acetamide
CID 119498729
ethyl 5-acetyl-4-methyl-2-[(5-methyl-1,3-diphenylpyrazole-4-carbonyl)amino]thiophene-3-carboxylate
CID 19473350
methyl 3-(4-cyanophenyl)-5-methyl-1-phenylpyrazole-4-carboxylate
CID 135064086
ethyl 4-[2-(3,5-dimethyl-1-phenylpyrazole-4-carbonyl)oxyacetyl]piperazine-1-carboxylate
CID 7557092

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-3-[4-[2-(3-methylbutylamino)-2-oxoethoxy]phenyl]-1-phenylpyrazole-4-carboxylate;3-methylpentan-1-ol?
The IUPAC name of ethyl 5-methyl-3-[4-[2-(3-methylbutylamino)-2-oxoethoxy]phenyl]-1-phenylpyrazole-4-carboxylate;3-methylpentan-1-ol (CID 156863433) is ethyl 5-methyl-3-[4-[2-(3-methylbutylamino)-2-oxoethoxy]phenyl]-1-phenylpyrazole-4-carboxylate;3-methylpentan-1-ol.
What is the SMILES notation for ethyl 5-methyl-3-[4-[2-(3-methylbutylamino)-2-oxoethoxy]phenyl]-1-phenylpyrazole-4-carboxylate;3-methylpentan-1-ol?
The canonical SMILES for ethyl 5-methyl-3-[4-[2-(3-methylbutylamino)-2-oxoethoxy]phenyl]-1-phenylpyrazole-4-carboxylate;3-methylpentan-1-ol is CCC(C)CCO.CCOC(=O)c1c(-c2ccc(OCC(=O)NCCC(C)C)cc2)nn(-c2ccccc2)c1C.
What is the InChIKey of ethyl 5-methyl-3-[4-[2-(3-methylbutylamino)-2-oxoethoxy]phenyl]-1-phenylpyrazole-4-carboxylate;3-methylpentan-1-ol?
The InChIKey is KWPZQJOVJUFXLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O4.C6H14O/c1-5-32-26(31)24-19(4)29(21-9-7-6-8-10-21)28-25(24)20-11-13-22(14-12-20)33-17-23(30)27-16-15-18(2)3;1-3-6(2)4-5-7/h6-14,18H,5,15-17H2,1-4H3,(H,27,30);6-7H,3-5H2,1-2H3.
What are the key properties of ethyl 5-methyl-3-[4-[2-(3-methylbutylamino)-2-oxoethoxy]phenyl]-1-phenylpyrazole-4-carboxylate;3-methylpentan-1-ol?
ethyl 5-methyl-3-[4-[2-(3-methylbutylamino)-2-oxoethoxy]phenyl]-1-phenylpyrazole-4-carboxylate;3-methylpentan-1-ol has a molecular weight of 551.73 g/mol, XLogP of 5.98, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-3-[4-[2-(3-methylbutylamino)-2-oxoethoxy]phenyl]-1-phenylpyrazole-4-carboxylate;3-methylpentan-1-ol is sourced from PubChem (CID 156863433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).