2-[3-methyl-1-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-5-phenylpyrazol-4-yl]acetic acid

C30H25N3O3 — CID 58071703

IUPAC2-[3-methyl-1-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-5-phenylpyrazol-4-yl]acetic acid
SMILESCc1nn(Cc2ccc(NC(=O)c3ccc4ccccc4c3)cc2)c(-c2ccccc2)c1CC(=O)O
InChIInChI=1S/C30H25N3O3/c1-20-27(18-28(34)35)29(23-8-3-2-4-9-23)33(32-20)19-21-11-15-26(16-12-21)31-30(36)25-14-13-22-7-5-6-10-24(22)17-25/h2-17H,18-19H2,1H3,(H,31,36)(H,34,35)
InChIKeySMSIQMOUVYCIHV-UHFFFAOYSA-N
MW475.55 g/mol
LogP5.94
Rot. Bonds7

About 2-[3-methyl-1-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-5-phenylpyrazol-4-yl]acetic acid

2-[3-methyl-1-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-5-phenylpyrazol-4-yl]acetic acid (PubChem CID 58071703) has the molecular formula C30H25N3O3 and a molecular weight of 475.55 g/mol. Its IUPAC name is 2-[3-methyl-1-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-5-phenylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[3-methyl-1-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-5-phenylpyrazol-4-yl]acetic acid
PubChem CID58071703
Molecular FormulaC30H25N3O3
Molecular Weight475.55 g/mol
Exact Mass475.19
IUPAC Name2-[3-methyl-1-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-5-phenylpyrazol-4-yl]acetic acid
SMILESCc1nn(Cc2ccc(NC(=O)c3ccc4ccccc4c3)cc2)c(-c2ccccc2)c1CC(=O)O
InChIInChI=1S/C30H25N3O3/c1-20-27(18-28(34)35)29(23-8-3-2-4-9-23)33(32-20)19-21-11-15-26(16-12-21)31-30(36)25-14-13-22-7-5-6-10-24(22)17-25/h2-17H,18-19H2,1H3,(H,31,36)(H,34,35)
InChIKeySMSIQMOUVYCIHV-UHFFFAOYSA-N
XLogP5.94
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.55
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-Cyclopropyl-5-ethyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid
CID 58071818
Ono-AE3-240
CID 15984632
3-[2-{[(1-Naphthylmethyl)amino]carbonyl}-4-(1Hpyrazol-1-ylmethyl)phenyl]propanoic aci
CID 23017180
2-[1-[(2-Benzylphenyl)methyl]-5-methyl-3-phenylpyrazol-4-yl]acetic acid
CID 67608154
2-[1-[[4-[(4-Tert-butylbenzoyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 58071655
2-[1-[[4-[(4-Chloro-2-methylbenzoyl)amino]phenyl]methyl]-5-propan-2-yl-3-propylpyrazol-4-yl]acetic acid
CID 58071661
2-[3,5-Dimethyl-1-[[2-methyl-4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrazol-4-yl]acetic acid
CID 58071679
2-[3,5-Diethyl-1-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrazol-4-yl]acetic acid
CID 58071689
2-[1-[[4-(Adamantane-2-carbonylamino)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
CID 58071713
2-[3,5-Diethyl-1-[[4-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)phenyl]methyl]pyrazol-4-yl]acetic acid
CID 58071719
2-[3-Ethyl-5-methyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid
CID 58071733
{3,5-Diethyl-1-[4-(4-trifluoromethyl-benzoylamino)-benzyl]-1H-pyrazol-4-yl}-acetic acid
CID 58071748

Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-1-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-5-phenylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[3-methyl-1-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-5-phenylpyrazol-4-yl]acetic acid (CID 58071703) is 2-[3-methyl-1-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-5-phenylpyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[3-methyl-1-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-5-phenylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[3-methyl-1-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-5-phenylpyrazol-4-yl]acetic acid is Cc1nn(Cc2ccc(NC(=O)c3ccc4ccccc4c3)cc2)c(-c2ccccc2)c1CC(=O)O.
What is the InChIKey of 2-[3-methyl-1-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-5-phenylpyrazol-4-yl]acetic acid?
The InChIKey is SMSIQMOUVYCIHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N3O3/c1-20-27(18-28(34)35)29(23-8-3-2-4-9-23)33(32-20)19-21-11-15-26(16-12-21)31-30(36)25-14-13-22-7-5-6-10-24(22)17-25/h2-17H,18-19H2,1H3,(H,31,36)(H,34,35).
What are the key properties of 2-[3-methyl-1-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-5-phenylpyrazol-4-yl]acetic acid?
2-[3-methyl-1-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-5-phenylpyrazol-4-yl]acetic acid has a molecular weight of 475.55 g/mol, XLogP of 5.94, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-1-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-5-phenylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 58071703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).