(3S)-3-[[5-(cyclopropylmethoxy)-1-(2-fluorophenyl)pyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid

C24H24FN3O4 — CID 71455231

IUPAC(3S)-3-[[5-(cyclopropylmethoxy)-1-(2-fluorophenyl)pyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
SMILESCc1ccccc1[C@H](CC(=O)O)NC(=O)c1cc(OCC2CC2)n(-c2ccccc2F)n1
InChIInChI=1S/C24H24FN3O4/c1-15-6-2-3-7-17(15)19(13-23(29)30)26-24(31)20-12-22(32-14-16-10-11-16)28(27-20)21-9-5-4-8-18(21)25/h2-9,12,16,19H,10-11,13-14H2,1H3,(H,26,31)(H,29,30)/t19-/m0/s1
InChIKeyHEVPKOFLFHIHOI-IBGZPJMESA-N
MW437.47 g/mol
LogP4.05
Rot. Bonds9

About (3S)-3-[[5-(cyclopropylmethoxy)-1-(2-fluorophenyl)pyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid

(3S)-3-[[5-(cyclopropylmethoxy)-1-(2-fluorophenyl)pyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid (PubChem CID 71455231) has the molecular formula C24H24FN3O4 and a molecular weight of 437.47 g/mol. Its IUPAC name is (3S)-3-[[5-(cyclopropylmethoxy)-1-(2-fluorophenyl)pyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-[[5-(cyclopropylmethoxy)-1-(2-fluorophenyl)pyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
PubChem CID71455231
Molecular FormulaC24H24FN3O4
Molecular Weight437.47 g/mol
Exact Mass437.18
IUPAC Name(3S)-3-[[5-(cyclopropylmethoxy)-1-(2-fluorophenyl)pyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
SMILESCc1ccccc1[C@H](CC(=O)O)NC(=O)c1cc(OCC2CC2)n(-c2ccccc2F)n1
InChIInChI=1S/C24H24FN3O4/c1-15-6-2-3-7-17(15)19(13-23(29)30)26-24(31)20-12-22(32-14-16-10-11-16)28(27-20)21-9-5-4-8-18(21)25/h2-9,12,16,19H,10-11,13-14H2,1H3,(H,26,31)(H,29,30)/t19-/m0/s1
InChIKeyHEVPKOFLFHIHOI-IBGZPJMESA-N
XLogP4.05
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.47
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S)-3-[[5-(cyclopropylmethoxy)-1-(2-fluorophenyl)pyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid with MolForge

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Related Compounds

(S)-3-{[1-(2-Fluoro-phenyl)-5-methoxy-1H-pyrazole-3-carbonyl]-amino}-3-(2-methyl-phenyl)-propionic acid
CID 53308743
(3R,5S)-6-{[1-(4-fluorophenyl)-3-{[(3-methylphenyl)methyl]carbamoyl}-4-(propan-2-yl)-1H-pyrazol-5-yl]oxy}-3,5-dihydroxyhexanoic acid
CID 11996993
(3R,5S)-6-{[1-(4-fluorophenyl)-3-{[(2-methylphenyl)methyl]carbamoyl}-4-(propan-2-yl)-1H-pyrazol-5-yl]oxy}-3,5-dihydroxyhexanoic acid
CID 23648003
(3R,5S)-6-{[1-(4-fluorophenyl)-3-{[(3-methoxyphenyl)methyl]carbamoyl}-4-(propan-2-yl)-1H-pyrazol-5-yl]oxy}-3,5-dihydroxyhexanoic acid
CID 11996369
(3R,5S)-6-{[3-(benzylcarbamoyl)-1-(4-fluorophenyl)-4-(propan-2-yl)-1H-pyrazol-5-yl]oxy}-3,5-dihydroxyhexanoic acid
CID 11996370
(3R,5S)-6-{[1-(4-fluorophenyl)-3-{[(4-methylphenyl)methyl]carbamoyl}-4-(propan-2-yl)-1H-pyrazol-5-yl]oxy}-3,5-dihydroxyhexanoic acid
CID 11996371
(3R,5S)-6-{[1-(4-fluorophenyl)-3-[(2-phenylethyl)carbamoyl]-4-(propan-2-yl)-1H-pyrazol-5-yl]oxy}-3,5-dihydroxyhexanoic acid
CID 11996683
(3R,5S)-6-{[1-(4-fluorophenyl)-3-{[(2-methoxyphenyl)methyl]carbamoyl}-4-(propan-2-yl)-1H-pyrazol-5-yl]oxy}-3,5-dihydroxyhexanoic acid
CID 11996839
(3R,5S)-6-{[3-(butylcarbamoyl)-1-(4-fluorophenyl)-4-(propan-2-yl)-1H-pyrazol-5-yl]oxy}-3,5-dihydroxyhexanoic acid
CID 11997155
(3R,5S)-6-({3-[(cyclohexylmethyl)carbamoyl]-1-(4-fluorophenyl)-4-(propan-2-yl)-1H-pyrazol-5-yl}oxy)-3,5-dihydroxyhexanoic acid
CID 23648004
(3s)-3-({[1-(2-Fluorophenyl)-5-{[(2r)-2-Hydroxy-3,3-Dimethylbutyl]oxy}-1h-Pyrazol-3-Yl]carbonyl}amino)-3-(2-Methylphenyl)propanoic Acid
CID 60182323
(3R,5S)-6-[(3-{[(2,3-difluorophenyl)methyl]carbamoyl}-1-(4-fluorophenyl)-4-(propan-2-yl)-1H-pyrazol-5-yl)oxy]-3,5-dihydroxyhexanoic acid
CID 11996995

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[5-(cyclopropylmethoxy)-1-(2-fluorophenyl)pyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid?
The IUPAC name of (3S)-3-[[5-(cyclopropylmethoxy)-1-(2-fluorophenyl)pyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid (CID 71455231) is (3S)-3-[[5-(cyclopropylmethoxy)-1-(2-fluorophenyl)pyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid.
What is the SMILES notation for (3S)-3-[[5-(cyclopropylmethoxy)-1-(2-fluorophenyl)pyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid?
The canonical SMILES for (3S)-3-[[5-(cyclopropylmethoxy)-1-(2-fluorophenyl)pyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid is Cc1ccccc1[C@H](CC(=O)O)NC(=O)c1cc(OCC2CC2)n(-c2ccccc2F)n1.
What is the InChIKey of (3S)-3-[[5-(cyclopropylmethoxy)-1-(2-fluorophenyl)pyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid?
The InChIKey is HEVPKOFLFHIHOI-IBGZPJMESA-N. The full InChI is InChI=1S/C24H24FN3O4/c1-15-6-2-3-7-17(15)19(13-23(29)30)26-24(31)20-12-22(32-14-16-10-11-16)28(27-20)21-9-5-4-8-18(21)25/h2-9,12,16,19H,10-11,13-14H2,1H3,(H,26,31)(H,29,30)/t19-/m0/s1.
What are the key properties of (3S)-3-[[5-(cyclopropylmethoxy)-1-(2-fluorophenyl)pyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid?
(3S)-3-[[5-(cyclopropylmethoxy)-1-(2-fluorophenyl)pyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid has a molecular weight of 437.47 g/mol, XLogP of 4.05, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[5-(cyclopropylmethoxy)-1-(2-fluorophenyl)pyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid is sourced from PubChem (CID 71455231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).