2-[1-[cyclohexyl-[(2-methoxy-5-methoxycarbonylphenyl)methyl]amino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid

C23H29N3O6 — CID 19489938

IUPAC2-[1-[cyclohexyl-[(2-methoxy-5-methoxycarbonylphenyl)methyl]amino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
SMILESCOC(=O)c1ccc(OC)c(CN(C(=O)C(C)n2nccc2C(=O)O)C2CCCCC2)c1
InChIInChI=1S/C23H29N3O6/c1-15(26-19(22(28)29)11-12-24-26)21(27)25(18-7-5-4-6-8-18)14-17-13-16(23(30)32-3)9-10-20(17)31-2/h9-13,15,18H,4-8,14H2,1-3H3,(H,28,29)
InChIKeyFNXNZZCXSUSOQB-UHFFFAOYSA-N
MW443.50 g/mol
LogP3.30
Rot. Bonds8

About 2-[1-[cyclohexyl-[(2-methoxy-5-methoxycarbonylphenyl)methyl]amino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid

2-[1-[cyclohexyl-[(2-methoxy-5-methoxycarbonylphenyl)methyl]amino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid (PubChem CID 19489938) has the molecular formula C23H29N3O6 and a molecular weight of 443.50 g/mol. Its IUPAC name is 2-[1-[cyclohexyl-[(2-methoxy-5-methoxycarbonylphenyl)methyl]amino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name2-[1-[cyclohexyl-[(2-methoxy-5-methoxycarbonylphenyl)methyl]amino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
PubChem CID19489938
Molecular FormulaC23H29N3O6
Molecular Weight443.50 g/mol
Exact Mass443.21
IUPAC Name2-[1-[cyclohexyl-[(2-methoxy-5-methoxycarbonylphenyl)methyl]amino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
SMILESCOC(=O)c1ccc(OC)c(CN(C(=O)C(C)n2nccc2C(=O)O)C2CCCCC2)c1
InChIInChI=1S/C23H29N3O6/c1-15(26-19(22(28)29)11-12-24-26)21(27)25(18-7-5-4-6-8-18)14-17-13-16(23(30)32-3)9-10-20(17)31-2/h9-13,15,18H,4-8,14H2,1-3H3,(H,28,29)
InChIKeyFNXNZZCXSUSOQB-UHFFFAOYSA-N
XLogP3.30
TPSA110.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[1-[cyclohexyl-[(2-methoxy-5-methoxycarbonylphenyl)methyl]amino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid with MolForge

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Related Compounds

1-[2-[cyclohexyl-[(2-methoxy-5-methoxycarbonylphenyl)methyl]amino]-2-oxoethyl]pyrazole-4-carboxylic acid
CID 19502858
2-[4-[cyclohexyl-[(2-methoxy-5-methoxycarbonylphenyl)methyl]carbamoyl]pyrazol-1-yl]acetic acid
CID 19502459
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
(2R)-2-amino-N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]propanamide;hydrochloride
CID 119286967
3-[[cyclobutylmethyl(methyl)amino]methyl]-4-methoxybenzoic acid
CID 62861744
2-[cyclopropyl-[(2,5-dimethoxyphenyl)methyl]carbamoyl]pyridine-4-carboxylic acid
CID 122055177
ethane;methyl 4-cyclopentyloxy-3-methoxybenzoate
CID 144796199
5-[[cyclohexyl-(3,4-dimethoxybenzoyl)amino]methyl]-N-(2-methylpropyl)-1,2-oxazole-3-carboxamide
CID 23960033
methyl 4-methoxy-3-[[(2R)-2-methyl-4-(2-methylpropyl)-3-oxopiperazin-1-yl]methyl]benzoate
CID 95728178
3-[(dimethylamino)methyl]-4-methoxybenzoic acid;hydrochloride
CID 46736545

Frequently Asked Questions

What is the IUPAC name of 2-[1-[cyclohexyl-[(2-methoxy-5-methoxycarbonylphenyl)methyl]amino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid?
The IUPAC name of 2-[1-[cyclohexyl-[(2-methoxy-5-methoxycarbonylphenyl)methyl]amino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid (CID 19489938) is 2-[1-[cyclohexyl-[(2-methoxy-5-methoxycarbonylphenyl)methyl]amino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 2-[1-[cyclohexyl-[(2-methoxy-5-methoxycarbonylphenyl)methyl]amino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid?
The canonical SMILES for 2-[1-[cyclohexyl-[(2-methoxy-5-methoxycarbonylphenyl)methyl]amino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid is COC(=O)c1ccc(OC)c(CN(C(=O)C(C)n2nccc2C(=O)O)C2CCCCC2)c1.
What is the InChIKey of 2-[1-[cyclohexyl-[(2-methoxy-5-methoxycarbonylphenyl)methyl]amino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid?
The InChIKey is FNXNZZCXSUSOQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O6/c1-15(26-19(22(28)29)11-12-24-26)21(27)25(18-7-5-4-6-8-18)14-17-13-16(23(30)32-3)9-10-20(17)31-2/h9-13,15,18H,4-8,14H2,1-3H3,(H,28,29).
What are the key properties of 2-[1-[cyclohexyl-[(2-methoxy-5-methoxycarbonylphenyl)methyl]amino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid?
2-[1-[cyclohexyl-[(2-methoxy-5-methoxycarbonylphenyl)methyl]amino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid has a molecular weight of 443.50 g/mol, XLogP of 3.30, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[cyclohexyl-[(2-methoxy-5-methoxycarbonylphenyl)methyl]amino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 19489938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).