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

C30H25N3O3 — CID 58071682

IUPAC2-[5-methyl-1-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-3-phenylpyrazol-4-yl]acetic acid
SMILESCc1c(CC(=O)O)c(-c2ccccc2)nn1Cc1ccc(NC(=O)c2ccc3ccccc3c2)cc1
InChIInChI=1S/C30H25N3O3/c1-20-27(18-28(34)35)29(23-8-3-2-4-9-23)32-33(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)
InChIKeyCBRPSGTWEQFPDZ-UHFFFAOYSA-N
MW475.55 g/mol
LogP5.94
Rot. Bonds7

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

2-[5-methyl-1-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-3-phenylpyrazol-4-yl]acetic acid (PubChem CID 58071682) has the molecular formula C30H25N3O3 and a molecular weight of 475.55 g/mol. Its IUPAC name is 2-[5-methyl-1-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-3-phenylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[5-methyl-1-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-3-phenylpyrazol-4-yl]acetic acid
PubChem CID58071682
Molecular FormulaC30H25N3O3
Molecular Weight475.55 g/mol
Exact Mass475.19
IUPAC Name2-[5-methyl-1-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-3-phenylpyrazol-4-yl]acetic acid
SMILESCc1c(CC(=O)O)c(-c2ccccc2)nn1Cc1ccc(NC(=O)c2ccc3ccccc3c2)cc1
InChIInChI=1S/C30H25N3O3/c1-20-27(18-28(34)35)29(23-8-3-2-4-9-23)32-33(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)
InChIKeyCBRPSGTWEQFPDZ-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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Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-1-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-3-phenylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[5-methyl-1-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-3-phenylpyrazol-4-yl]acetic acid (CID 58071682) is 2-[5-methyl-1-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-3-phenylpyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[5-methyl-1-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-3-phenylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[5-methyl-1-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-3-phenylpyrazol-4-yl]acetic acid is Cc1c(CC(=O)O)c(-c2ccccc2)nn1Cc1ccc(NC(=O)c2ccc3ccccc3c2)cc1.
What is the InChIKey of 2-[5-methyl-1-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-3-phenylpyrazol-4-yl]acetic acid?
The InChIKey is CBRPSGTWEQFPDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N3O3/c1-20-27(18-28(34)35)29(23-8-3-2-4-9-23)32-33(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-[5-methyl-1-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-3-phenylpyrazol-4-yl]acetic acid?
2-[5-methyl-1-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-3-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-[5-methyl-1-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-3-phenylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 58071682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).