3-[4-[[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]pyrazol-1-yl]methyl]phenyl]propanoic acid

C27H26N4O3 — CID 23647514

IUPAC3-[4-[[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]pyrazol-1-yl]methyl]phenyl]propanoic acid
SMILESCc1ccccc1NC(=O)Nc1ccc(-c2ccn(Cc3ccc(CCC(=O)O)cc3)n2)cc1
InChIInChI=1S/C27H26N4O3/c1-19-4-2-3-5-24(19)29-27(34)28-23-13-11-22(12-14-23)25-16-17-31(30-25)18-21-8-6-20(7-9-21)10-15-26(32)33/h2-9,11-14,16-17H,10,15,18H2,1H3,(H,32,33)(H2,28,29,34)
InChIKeySNUVKRNTJYMXOK-UHFFFAOYSA-N
MW454.53 g/mol
LogP5.57
Rot. Bonds8

About 3-[4-[[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]pyrazol-1-yl]methyl]phenyl]propanoic acid

3-[4-[[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]pyrazol-1-yl]methyl]phenyl]propanoic acid (PubChem CID 23647514) has the molecular formula C27H26N4O3 and a molecular weight of 454.53 g/mol. Its IUPAC name is 3-[4-[[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]pyrazol-1-yl]methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]pyrazol-1-yl]methyl]phenyl]propanoic acid
PubChem CID23647514
Molecular FormulaC27H26N4O3
Molecular Weight454.53 g/mol
Exact Mass454.20
IUPAC Name3-[4-[[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]pyrazol-1-yl]methyl]phenyl]propanoic acid
SMILESCc1ccccc1NC(=O)Nc1ccc(-c2ccn(Cc3ccc(CCC(=O)O)cc3)n2)cc1
InChIInChI=1S/C27H26N4O3/c1-19-4-2-3-5-24(19)29-27(34)28-23-13-11-22(12-14-23)25-16-17-31(30-25)18-21-8-6-20(7-9-21)10-15-26(32)33/h2-9,11-14,16-17H,10,15,18H2,1H3,(H,32,33)(H2,28,29,34)
InChIKeySNUVKRNTJYMXOK-UHFFFAOYSA-N
XLogP5.57
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.53
LogP ≤ 55.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-{[4-(4-{[(2-methylphenyl)carbamoyl]amino}phenyl)-1H-pyrazol-1-yl]methyl}phenyl)propanoic acid
CID 23647517
(2S)-2-amino-3-[4-[[N'-[[2-(3-methylpyrazol-1-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
CID 118138727
2-[4-[4-[1-(Phenylcarbamoyl)indazol-5-yl]phenyl]cyclohexyl]acetic acid
CID 58064451
9-(3-Benzhydrylpyrazol-1-yl)nonanoic acid
CID 10408084
4-[2-[2-(4-Fluoronaphthalen-1-yl)propanoylamino]-4-(pyrazol-1-ylmethyl)phenyl]butanoic acid
CID 23016749
3-[4-[[4-[[5-Tert-butyl-3-(2-phenylethyl)pyrazol-1-yl]methyl]phenyl]methylamino]-2-fluorophenyl]propanoic acid
CID 23157305
3-[4-[[4-[[5-(2-Phenylethyl)-3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]phenyl]methylamino]phenyl]propanoic acid
CID 23157480
3-[4-({4-[(3-tert-butyl-5-phenyl-1H-pyrazol-1-yl)methyl]benzyl}amino)-2-fluorophenyl]propanoic acid
CID 23157506
3-[4-[[4-[[3-Tert-butyl-5-(2-phenylethyl)pyrazol-1-yl]methyl]phenyl]methylamino]-2-fluorophenyl]propanoic acid
CID 23157582
2,2-Dimethyl-4-[2-[[(1-methylindazol-4-yl)carbamoylamino]methyl]-5-(trifluoromethyl)phenyl]butanoic acid
CID 24770892
Ethyl 4-(3-(4-(3-(2,4-difluorophenyl)ureido)phenyl)-1H-pyrazol-1-yl)cyclohexane carboxylate
CID 66609782
4-(3-(4-(3-(2,4-Difluorophenyl)ureido)phenyl)-1H-pyrazol-1-yl)cyclohexane carboxylic acid
CID 66610130

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]pyrazol-1-yl]methyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]pyrazol-1-yl]methyl]phenyl]propanoic acid (CID 23647514) is 3-[4-[[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]pyrazol-1-yl]methyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]pyrazol-1-yl]methyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]pyrazol-1-yl]methyl]phenyl]propanoic acid is Cc1ccccc1NC(=O)Nc1ccc(-c2ccn(Cc3ccc(CCC(=O)O)cc3)n2)cc1.
What is the InChIKey of 3-[4-[[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]pyrazol-1-yl]methyl]phenyl]propanoic acid?
The InChIKey is SNUVKRNTJYMXOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O3/c1-19-4-2-3-5-24(19)29-27(34)28-23-13-11-22(12-14-23)25-16-17-31(30-25)18-21-8-6-20(7-9-21)10-15-26(32)33/h2-9,11-14,16-17H,10,15,18H2,1H3,(H,32,33)(H2,28,29,34).
What are the key properties of 3-[4-[[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]pyrazol-1-yl]methyl]phenyl]propanoic acid?
3-[4-[[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]pyrazol-1-yl]methyl]phenyl]propanoic acid has a molecular weight of 454.53 g/mol, XLogP of 5.57, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]pyrazol-1-yl]methyl]phenyl]propanoic acid is sourced from PubChem (CID 23647514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).