2-[4-[cyclohexyl-[(2-methoxy-5-methoxycarbonylphenyl)methyl]carbamoyl]pyrazol-1-yl]acetic acid

C22H27N3O6 — CID 19502459

IUPAC2-[4-[cyclohexyl-[(2-methoxy-5-methoxycarbonylphenyl)methyl]carbamoyl]pyrazol-1-yl]acetic acid
SMILESCOC(=O)c1ccc(OC)c(CN(C(=O)c2cnn(CC(=O)O)c2)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)21(28)17-11-23-24(12-17)14-20(26)27/h8-12,18H,3-7,13-14H2,1-2H3,(H,26,27)
InChIKeyBTSDJXHHNYTRSN-UHFFFAOYSA-N
MW429.47 g/mol
LogP2.74
Rot. Bonds8

About 2-[4-[cyclohexyl-[(2-methoxy-5-methoxycarbonylphenyl)methyl]carbamoyl]pyrazol-1-yl]acetic acid

2-[4-[cyclohexyl-[(2-methoxy-5-methoxycarbonylphenyl)methyl]carbamoyl]pyrazol-1-yl]acetic acid (PubChem CID 19502459) has the molecular formula C22H27N3O6 and a molecular weight of 429.47 g/mol. Its IUPAC name is 2-[4-[cyclohexyl-[(2-methoxy-5-methoxycarbonylphenyl)methyl]carbamoyl]pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[cyclohexyl-[(2-methoxy-5-methoxycarbonylphenyl)methyl]carbamoyl]pyrazol-1-yl]acetic acid
PubChem CID19502459
Molecular FormulaC22H27N3O6
Molecular Weight429.47 g/mol
Exact Mass429.19
IUPAC Name2-[4-[cyclohexyl-[(2-methoxy-5-methoxycarbonylphenyl)methyl]carbamoyl]pyrazol-1-yl]acetic acid
SMILESCOC(=O)c1ccc(OC)c(CN(C(=O)c2cnn(CC(=O)O)c2)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)21(28)17-11-23-24(12-17)14-20(26)27/h8-12,18H,3-7,13-14H2,1-2H3,(H,26,27)
InChIKeyBTSDJXHHNYTRSN-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

1-[2-[cyclohexyl-[(2-methoxy-5-methoxycarbonylphenyl)methyl]amino]-2-oxoethyl]pyrazole-4-carboxylic acid
CID 19502858
2-[1-[cyclohexyl-[(2-methoxy-5-methoxycarbonylphenyl)methyl]amino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
CID 19489938
2-[4-(dicyclohexylcarbamoyl)pyrazol-1-yl]acetic acid
CID 19500473
cyclohexyl-[(2-methoxy-5-methoxycarbonylphenyl)methyl]azanium
CID 7175810
methyl 3-[[cyclohexyl(methylsulfonyl)amino]methyl]-4-methoxybenzoate
CID 19615891
methyl 3-[(cyclohexylamino)methyl]-4-methoxybenzoate;hydrochloride
CID 90484155
N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]-4-(trifluoromethoxy)benzamide
CID 33078482
N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]naphthalene-2-carboxamide
CID 33078186
N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]-3-fluoro-4-methoxybenzamide
CID 33081027
N-cyclohexyl-N-[(2,5-dimethoxyphenyl)methyl]-2-methyl-1,3-thiazole-4-carboxamide
CID 131941918
N-cyclopropyl-3-ethoxy-4-methoxy-N-[(2-methoxyphenyl)methyl]benzamide
CID 87027506
2-[4-[cyclopropyl-[(2-methoxyphenyl)methyl]carbamoyl]-2-ethoxyphenoxy]acetic acid
CID 119180543

Frequently Asked Questions

What is the IUPAC name of 2-[4-[cyclohexyl-[(2-methoxy-5-methoxycarbonylphenyl)methyl]carbamoyl]pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[cyclohexyl-[(2-methoxy-5-methoxycarbonylphenyl)methyl]carbamoyl]pyrazol-1-yl]acetic acid (CID 19502459) is 2-[4-[cyclohexyl-[(2-methoxy-5-methoxycarbonylphenyl)methyl]carbamoyl]pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[cyclohexyl-[(2-methoxy-5-methoxycarbonylphenyl)methyl]carbamoyl]pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[cyclohexyl-[(2-methoxy-5-methoxycarbonylphenyl)methyl]carbamoyl]pyrazol-1-yl]acetic acid is COC(=O)c1ccc(OC)c(CN(C(=O)c2cnn(CC(=O)O)c2)C2CCCCC2)c1.
What is the InChIKey of 2-[4-[cyclohexyl-[(2-methoxy-5-methoxycarbonylphenyl)methyl]carbamoyl]pyrazol-1-yl]acetic acid?
The InChIKey is BTSDJXHHNYTRSN-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)21(28)17-11-23-24(12-17)14-20(26)27/h8-12,18H,3-7,13-14H2,1-2H3,(H,26,27).
What are the key properties of 2-[4-[cyclohexyl-[(2-methoxy-5-methoxycarbonylphenyl)methyl]carbamoyl]pyrazol-1-yl]acetic acid?
2-[4-[cyclohexyl-[(2-methoxy-5-methoxycarbonylphenyl)methyl]carbamoyl]pyrazol-1-yl]acetic 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 2-[4-[cyclohexyl-[(2-methoxy-5-methoxycarbonylphenyl)methyl]carbamoyl]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 19502459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).