1-[2-[cyclohexyl-[(2-methoxy-5-methoxycarbonylphenyl)methyl]amino]-2-oxoethyl]pyrazole-4-carboxylic acid

C22H27N3O6 — CID 19502858

IUPAC1-[2-[cyclohexyl-[(2-methoxy-5-methoxycarbonylphenyl)methyl]amino]-2-oxoethyl]pyrazole-4-carboxylic acid
SMILESCOC(=O)c1ccc(OC)c(CN(C(=O)Cn2cc(C(=O)O)cn2)C2CCCCC2)c1
InChIInChI=1S/C22H27N3O6/c1-30-19-9-8-15(22(29)31-2)10-16(19)13-25(18-6-4-3-5-7-18)20(26)14-24-12-17(11-23-24)21(27)28/h8-12,18H,3-7,13-14H2,1-2H3,(H,27,28)
InChIKeyIFQXEXRCUWZHOE-UHFFFAOYSA-N
MW429.47 g/mol
LogP2.74
Rot. Bonds8

About 1-[2-[cyclohexyl-[(2-methoxy-5-methoxycarbonylphenyl)methyl]amino]-2-oxoethyl]pyrazole-4-carboxylic acid

1-[2-[cyclohexyl-[(2-methoxy-5-methoxycarbonylphenyl)methyl]amino]-2-oxoethyl]pyrazole-4-carboxylic acid (PubChem CID 19502858) has the molecular formula C22H27N3O6 and a molecular weight of 429.47 g/mol. Its IUPAC name is 1-[2-[cyclohexyl-[(2-methoxy-5-methoxycarbonylphenyl)methyl]amino]-2-oxoethyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[cyclohexyl-[(2-methoxy-5-methoxycarbonylphenyl)methyl]amino]-2-oxoethyl]pyrazole-4-carboxylic acid
PubChem CID19502858
Molecular FormulaC22H27N3O6
Molecular Weight429.47 g/mol
Exact Mass429.19
IUPAC Name1-[2-[cyclohexyl-[(2-methoxy-5-methoxycarbonylphenyl)methyl]amino]-2-oxoethyl]pyrazole-4-carboxylic acid
SMILESCOC(=O)c1ccc(OC)c(CN(C(=O)Cn2cc(C(=O)O)cn2)C2CCCCC2)c1
InChIInChI=1S/C22H27N3O6/c1-30-19-9-8-15(22(29)31-2)10-16(19)13-25(18-6-4-3-5-7-18)20(26)14-24-12-17(11-23-24)21(27)28/h8-12,18H,3-7,13-14H2,1-2H3,(H,27,28)
InChIKeyIFQXEXRCUWZHOE-UHFFFAOYSA-N
XLogP2.74
TPSA110.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[cyclohexyl-[(2-methoxy-5-methoxycarbonylphenyl)methyl]carbamoyl]pyrazol-1-yl]acetic acid
CID 19502459
2-[1-[cyclohexyl-[(2-methoxy-5-methoxycarbonylphenyl)methyl]amino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
CID 19489938
methyl 3-[[cyclohexyl(methylsulfonyl)amino]methyl]-4-methoxybenzoate
CID 19615891
cyclohexyl-[(2-methoxy-5-methoxycarbonylphenyl)methyl]azanium
CID 7175810
methyl 3-[(cyclohexylamino)methyl]-4-methoxybenzoate;hydrochloride
CID 90484155
N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]-4-(trifluoromethoxy)benzamide
CID 33078482
4-[[[cyclopropyl-[(2,5-dimethoxyphenyl)methyl]carbamoyl]amino]methyl]benzoic acid
CID 122019601
3-[[cyclobutylmethyl(methyl)amino]methyl]-4-methoxybenzoic acid
CID 62861744
2-[4-(dicyclohexylcarbamoyl)pyrazol-1-yl]acetic acid
CID 19500473
ethane;methyl 4-cyclopentyloxy-3-methoxybenzoate
CID 144796199
2-[cyclopropyl-[(2,5-dimethoxyphenyl)methyl]carbamoyl]pyridine-4-carboxylic acid
CID 122055177
N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]-4-(4-methylphenyl)-4-oxobutanamide
CID 33079090

Frequently Asked Questions

What is the IUPAC name of 1-[2-[cyclohexyl-[(2-methoxy-5-methoxycarbonylphenyl)methyl]amino]-2-oxoethyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[2-[cyclohexyl-[(2-methoxy-5-methoxycarbonylphenyl)methyl]amino]-2-oxoethyl]pyrazole-4-carboxylic acid (CID 19502858) is 1-[2-[cyclohexyl-[(2-methoxy-5-methoxycarbonylphenyl)methyl]amino]-2-oxoethyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[cyclohexyl-[(2-methoxy-5-methoxycarbonylphenyl)methyl]amino]-2-oxoethyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[cyclohexyl-[(2-methoxy-5-methoxycarbonylphenyl)methyl]amino]-2-oxoethyl]pyrazole-4-carboxylic acid is COC(=O)c1ccc(OC)c(CN(C(=O)Cn2cc(C(=O)O)cn2)C2CCCCC2)c1.
What is the InChIKey of 1-[2-[cyclohexyl-[(2-methoxy-5-methoxycarbonylphenyl)methyl]amino]-2-oxoethyl]pyrazole-4-carboxylic acid?
The InChIKey is IFQXEXRCUWZHOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O6/c1-30-19-9-8-15(22(29)31-2)10-16(19)13-25(18-6-4-3-5-7-18)20(26)14-24-12-17(11-23-24)21(27)28/h8-12,18H,3-7,13-14H2,1-2H3,(H,27,28).
What are the key properties of 1-[2-[cyclohexyl-[(2-methoxy-5-methoxycarbonylphenyl)methyl]amino]-2-oxoethyl]pyrazole-4-carboxylic acid?
1-[2-[cyclohexyl-[(2-methoxy-5-methoxycarbonylphenyl)methyl]amino]-2-oxoethyl]pyrazole-4-carboxylic acid has a molecular weight of 429.47 g/mol, XLogP of 2.74, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[cyclohexyl-[(2-methoxy-5-methoxycarbonylphenyl)methyl]amino]-2-oxoethyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 19502858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).