2-[[1-(4-carbamoylnaphthalen-1-yl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-2-cyclohexylacetic acid

C31H32N4O6 — CID 23364593

IUPAC2-[[1-(4-carbamoylnaphthalen-1-yl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-2-cyclohexylacetic acid
SMILESCOc1cccc(OC)c1-c1cc(C(=O)NC(C(=O)O)C2CCCCC2)nn1-c1ccc(C(N)=O)c2ccccc12
InChIInChI=1S/C31H32N4O6/c1-40-25-13-8-14-26(41-2)27(25)24-17-22(30(37)33-28(31(38)39)18-9-4-3-5-10-18)34-35(24)23-16-15-21(29(32)36)19-11-6-7-12-20(19)23/h6-8,11-18,28H,3-5,9-10H2,1-2H3,(H2,32,36)(H,33,37)(H,38,39)
InChIKeyXBHUQZRQEJBZHR-UHFFFAOYSA-N
MW556.62 g/mol
LogP4.57
Rot. Bonds9

About 2-[[1-(4-carbamoylnaphthalen-1-yl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-2-cyclohexylacetic acid

2-[[1-(4-carbamoylnaphthalen-1-yl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-2-cyclohexylacetic acid (PubChem CID 23364593) has the molecular formula C31H32N4O6 and a molecular weight of 556.62 g/mol. Its IUPAC name is 2-[[1-(4-carbamoylnaphthalen-1-yl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-2-cyclohexylacetic acid.

Molecular Properties

Compound Name2-[[1-(4-carbamoylnaphthalen-1-yl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-2-cyclohexylacetic acid
PubChem CID23364593
Molecular FormulaC31H32N4O6
Molecular Weight556.62 g/mol
Exact Mass556.23
IUPAC Name2-[[1-(4-carbamoylnaphthalen-1-yl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-2-cyclohexylacetic acid
SMILESCOc1cccc(OC)c1-c1cc(C(=O)NC(C(=O)O)C2CCCCC2)nn1-c1ccc(C(N)=O)c2ccccc12
InChIInChI=1S/C31H32N4O6/c1-40-25-13-8-14-26(41-2)27(25)24-17-22(30(37)33-28(31(38)39)18-9-4-3-5-10-18)34-35(24)23-16-15-21(29(32)36)19-11-6-7-12-20(19)23/h6-8,11-18,28H,3-5,9-10H2,1-2H3,(H2,32,36)(H,33,37)(H,38,39)
InChIKeyXBHUQZRQEJBZHR-UHFFFAOYSA-N
XLogP4.57
TPSA145.77 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.62
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[1-(4-carbamoylnaphthalen-1-yl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid
CID 15291988
(2S)-2-cyclohexyl-2-[[1-(cyclohexylmethyl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]acetic acid
CID 118568683
5-(2,6-dimethoxyphenyl)-1-[4-(methylcarbamoyl)naphthalen-1-yl]pyrazole-3-carboxylic acid
CID 23364588
2-cyclohexyl-2-[[5-(2,6-dimethoxyphenyl)-1-(2-ethylbutyl)pyrazole-3-carbonyl]amino]acetic acid;2-cyclohexyl-2-[[5-(2,6-dimethoxyphenyl)-1-(2-methylbutyl)pyrazole-3-carbonyl]amino]acetic acid;ethane
CID 144973811
cyclohexyl-[5-(2,6-dimethoxyphenyl)-1-naphthalen-1-ylpyrazol-3-yl]methanone
CID 118395875
(2S)-2-cyclohexyl-2-[[5-(2,6-dimethoxyphenyl)-1-[4-[methyl-[3-[methyl-[3-[methyl-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]amino]propyl]carbamoyl]-2-propan-2-ylphenyl]pyrazole-3-carbonyl]amino]acetic acid
CID 75204425
5-(2,6-dimethoxyphenyl)-1-naphthalen-1-ylpyrazole-3-carboxylic acid
CID 118395913
methyl 2-[[(2S)-2-cyclohexyl-2-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]acetyl]amino]acetate
CID 118568796
(2S)-2-[[1-cyclopentyl-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-4-phenylbutanoic acid
CID 129226509
2-cyclopropyl-2-[[1-(4-methoxyphenyl)-5-methylpyrazole-3-carbonyl]amino]acetic acid
CID 120521108
2-cyclohexyl-2-[[5-(2-hydroxy-6-methoxyphenyl)-1-[4-[methyl-[3-[methyl-[3-(methylamino)propyl]amino]propyl]carbamoyl]-2-propan-2-ylcyclohexa-1,3-dien-5-yn-1-yl]pyrazole-3-carbonyl]amino]acetic acid
CID 137223922
3-cyclohexyl-3-[[1-(4-fluorocyclohexa-1,2,3,5-tetraen-1-yl)-5-(2-hydroxy-6-methoxyphenyl)pyrazole-3-carbonyl]amino]propanoic acid
CID 176546104

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-carbamoylnaphthalen-1-yl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-2-cyclohexylacetic acid?
The IUPAC name of 2-[[1-(4-carbamoylnaphthalen-1-yl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-2-cyclohexylacetic acid (CID 23364593) is 2-[[1-(4-carbamoylnaphthalen-1-yl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-2-cyclohexylacetic acid.
What is the SMILES notation for 2-[[1-(4-carbamoylnaphthalen-1-yl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-2-cyclohexylacetic acid?
The canonical SMILES for 2-[[1-(4-carbamoylnaphthalen-1-yl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-2-cyclohexylacetic acid is COc1cccc(OC)c1-c1cc(C(=O)NC(C(=O)O)C2CCCCC2)nn1-c1ccc(C(N)=O)c2ccccc12.
What is the InChIKey of 2-[[1-(4-carbamoylnaphthalen-1-yl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-2-cyclohexylacetic acid?
The InChIKey is XBHUQZRQEJBZHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O6/c1-40-25-13-8-14-26(41-2)27(25)24-17-22(30(37)33-28(31(38)39)18-9-4-3-5-10-18)34-35(24)23-16-15-21(29(32)36)19-11-6-7-12-20(19)23/h6-8,11-18,28H,3-5,9-10H2,1-2H3,(H2,32,36)(H,33,37)(H,38,39).
What are the key properties of 2-[[1-(4-carbamoylnaphthalen-1-yl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-2-cyclohexylacetic acid?
2-[[1-(4-carbamoylnaphthalen-1-yl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-2-cyclohexylacetic acid has a molecular weight of 556.62 g/mol, XLogP of 4.57, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-carbamoylnaphthalen-1-yl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-2-cyclohexylacetic acid is sourced from PubChem (CID 23364593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).