4-[5-[[(1R,2S)-4-(2-methoxyethyl)-2-phenylcyclopentyl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]benzoic acid

C32H34N4O4 — CID 130355253

IUPAC4-[5-[[(1R,2S)-4-(2-methoxyethyl)-2-phenylcyclopentyl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]benzoic acid
SMILESCOCCC1C[C@@H](NC(=O)Nc2c(C)c(-c3ccc(C(=O)O)cc3)nn2-c2ccccc2)[C@H](c2ccccc2)C1
InChIInChI=1S/C32H34N4O4/c1-21-29(24-13-15-25(16-14-24)31(37)38)35-36(26-11-7-4-8-12-26)30(21)34-32(39)33-28-20-22(17-18-40-2)19-27(28)23-9-5-3-6-10-23/h3-16,22,27-28H,17-20H2,1-2H3,(H,37,38)(H2,33,34,39)/t22?,27-,28+/m0/s1
InChIKeyDZAJYHWIFLJAOF-LPRJAOSGSA-N
MW538.65 g/mol
LogP6.27
Rot. Bonds9

About 4-[5-[[(1R,2S)-4-(2-methoxyethyl)-2-phenylcyclopentyl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]benzoic acid

4-[5-[[(1R,2S)-4-(2-methoxyethyl)-2-phenylcyclopentyl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]benzoic acid (PubChem CID 130355253) has the molecular formula C32H34N4O4 and a molecular weight of 538.65 g/mol. Its IUPAC name is 4-[5-[[(1R,2S)-4-(2-methoxyethyl)-2-phenylcyclopentyl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-[[(1R,2S)-4-(2-methoxyethyl)-2-phenylcyclopentyl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]benzoic acid
PubChem CID130355253
Molecular FormulaC32H34N4O4
Molecular Weight538.65 g/mol
Exact Mass538.26
IUPAC Name4-[5-[[(1R,2S)-4-(2-methoxyethyl)-2-phenylcyclopentyl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]benzoic acid
SMILESCOCCC1C[C@@H](NC(=O)Nc2c(C)c(-c3ccc(C(=O)O)cc3)nn2-c2ccccc2)[C@H](c2ccccc2)C1
InChIInChI=1S/C32H34N4O4/c1-21-29(24-13-15-25(16-14-24)31(37)38)35-36(26-11-7-4-8-12-26)30(21)34-32(39)33-28-20-22(17-18-40-2)19-27(28)23-9-5-3-6-10-23/h3-16,22,27-28H,17-20H2,1-2H3,(H,37,38)(H2,33,34,39)/t22?,27-,28+/m0/s1
InChIKeyDZAJYHWIFLJAOF-LPRJAOSGSA-N
XLogP6.27
TPSA105.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.65
LogP ≤ 56.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-3-pyridinyl]-4-methyl-1-phenylpyrazol-5-yl]-3-[(1R,2S)-4-(2-methoxyethyl)-2-phenylcyclopentyl]urea
CID 137495294
1-[(1R,2S,4S)-2-(4-fluorophenyl)-4-(2-methoxyethyl)cyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
CID 130355286
1-[(1R,2S)-2-(3,4-dihydroxyphenyl)-4-(2-methoxyethyl)cyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
CID 130355261
1-[(1R,2S,4S)-2-(2-fluoro-4-pyridinyl)-4-(2-methoxyethyl)cyclopentyl]-3-[3-(2-methoxypyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]urea
CID 137495130
1-[3-[4-[2-(1-ethylpiperidin-4-yl)acetyl]phenyl]-4-methyl-1-phenylpyrazol-5-yl]-3-[(2S,3R)-5-(2-methoxyethyl)-2-phenyloxolan-3-yl]urea
CID 158933620
1-[(2R,3S)-5-(2-methoxyethyl)-2-phenyloxolan-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
CID 135226228
1-[(1R,2S)-4-(2-cyclopropyloxyethyl)-2-(2-fluoro-4-pyridinyl)cyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
CID 155279805
1-[(1R,2S,4R)-4-hydroxy-4-(2-methoxyethyl)-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(1R,2S,3R,4S)-4-(2-methoxyethyl)-3-methyl-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(1R,2S,4S)-4-(2-methoxyethyl)-2-phenylcyclopentyl]-3-[1-methyl-3-(4-propanoylphenyl)pyrazol-5-yl]urea
CID 159351712
1-[(1R,2S,4S)-2-(3,4-difluorophenyl)-4-[2-(trifluoromethoxy)ethyl]cyclopentyl]-3-[4-methyl-3-(1-methylindazol-5-yl)-1-phenylpyrazol-5-yl]urea
CID 137495093
5-[5-[[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-N,3-dimethylpyridine-2-carboxamide
CID 137495236
1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-[4-methyl-3-(1,5-naphthyridin-3-yl)-1-phenylpyrazol-5-yl]urea
CID 137495225
tert-butyl 4-[5-[2-[[(1R,2S,4S)-4-(2-methoxyethyl)-2-phenylcyclopentyl]amino]-2-oxoethyl]-4-methyl-1-phenylpyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 160622047

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[(1R,2S)-4-(2-methoxyethyl)-2-phenylcyclopentyl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]benzoic acid?
The IUPAC name of 4-[5-[[(1R,2S)-4-(2-methoxyethyl)-2-phenylcyclopentyl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]benzoic acid (CID 130355253) is 4-[5-[[(1R,2S)-4-(2-methoxyethyl)-2-phenylcyclopentyl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]benzoic acid.
What is the SMILES notation for 4-[5-[[(1R,2S)-4-(2-methoxyethyl)-2-phenylcyclopentyl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]benzoic acid?
The canonical SMILES for 4-[5-[[(1R,2S)-4-(2-methoxyethyl)-2-phenylcyclopentyl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]benzoic acid is COCCC1C[C@@H](NC(=O)Nc2c(C)c(-c3ccc(C(=O)O)cc3)nn2-c2ccccc2)[C@H](c2ccccc2)C1.
What is the InChIKey of 4-[5-[[(1R,2S)-4-(2-methoxyethyl)-2-phenylcyclopentyl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]benzoic acid?
The InChIKey is DZAJYHWIFLJAOF-LPRJAOSGSA-N. The full InChI is InChI=1S/C32H34N4O4/c1-21-29(24-13-15-25(16-14-24)31(37)38)35-36(26-11-7-4-8-12-26)30(21)34-32(39)33-28-20-22(17-18-40-2)19-27(28)23-9-5-3-6-10-23/h3-16,22,27-28H,17-20H2,1-2H3,(H,37,38)(H2,33,34,39)/t22?,27-,28+/m0/s1.
What are the key properties of 4-[5-[[(1R,2S)-4-(2-methoxyethyl)-2-phenylcyclopentyl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]benzoic acid?
4-[5-[[(1R,2S)-4-(2-methoxyethyl)-2-phenylcyclopentyl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]benzoic acid has a molecular weight of 538.65 g/mol, XLogP of 6.27, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[(1R,2S)-4-(2-methoxyethyl)-2-phenylcyclopentyl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]benzoic acid is sourced from PubChem (CID 130355253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).