4-[(4Z)-3-cyclopropyl-4-(naphthalen-2-ylmethylidene)-5-oxopyrazol-1-yl]benzoic acid

C24H18N2O3 — CID 143349054

IUPAC4-[(4Z)-3-cyclopropyl-4-(naphthalen-2-ylmethylidene)-5-oxopyrazol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(N2N=C(C3CC3)/C(=C/c3ccc4ccccc4c3)C2=O)cc1
InChIInChI=1S/C24H18N2O3/c27-23-21(14-15-5-6-16-3-1-2-4-19(16)13-15)22(17-7-8-17)25-26(23)20-11-9-18(10-12-20)24(28)29/h1-6,9-14,17H,7-8H2,(H,28,29)/b21-14-
InChIKeyBUYQYIANUGINIQ-STZFKDTASA-N
MW382.42 g/mol
LogP4.73
Rot. Bonds4

About 4-[(4Z)-3-cyclopropyl-4-(naphthalen-2-ylmethylidene)-5-oxopyrazol-1-yl]benzoic acid

4-[(4Z)-3-cyclopropyl-4-(naphthalen-2-ylmethylidene)-5-oxopyrazol-1-yl]benzoic acid (PubChem CID 143349054) has the molecular formula C24H18N2O3 and a molecular weight of 382.42 g/mol. Its IUPAC name is 4-[(4Z)-3-cyclopropyl-4-(naphthalen-2-ylmethylidene)-5-oxopyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[(4Z)-3-cyclopropyl-4-(naphthalen-2-ylmethylidene)-5-oxopyrazol-1-yl]benzoic acid
PubChem CID143349054
Molecular FormulaC24H18N2O3
Molecular Weight382.42 g/mol
Exact Mass382.13
IUPAC Name4-[(4Z)-3-cyclopropyl-4-(naphthalen-2-ylmethylidene)-5-oxopyrazol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(N2N=C(C3CC3)/C(=C/c3ccc4ccccc4c3)C2=O)cc1
InChIInChI=1S/C24H18N2O3/c27-23-21(14-15-5-6-16-3-1-2-4-19(16)13-15)22(17-7-8-17)25-26(23)20-11-9-18(10-12-20)24(28)29/h1-6,9-14,17H,7-8H2,(H,28,29)/b21-14-
InChIKeyBUYQYIANUGINIQ-STZFKDTASA-N
XLogP4.73
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[(4Z)-3-cyclopropyl-4-[(4-imidazol-1-ylphenyl)methylidene]-5-oxopyrazol-1-yl]benzoic acid
CID 71119915
3-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]benzoic acid
CID 5395422
3-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]benzoic acid
CID 6537397
4-[(Z)-[1-(4-tert-butylphenyl)-5-oxo-3-phenylpyrazol-4-ylidene]methyl]benzoic acid
CID 52943505
3-(4-benzylidene-3-methyl-5-oxopyrazol-1-yl)benzoic acid
CID 71833393
N-[4-[(Z)-[3-methyl-5-oxo-1-(4-sulfamoylphenyl)pyrazol-4-ylidene]methyl]phenyl]naphthalene-2-carboxamide
CID 143349110
naphthalene-2-carboxylic acid
CID 175967775
4-methylbenzoic acid;naphthalene-2-carbaldehyde
CID 88811859
[4-[(E)-(3-methyl-1-naphthalen-2-yl-5-oxopyrazol-4-ylidene)methyl]phenyl] propanoate
CID 1297600
hexacene-2-carboxylic acid
CID 87430666
naphthalene-2-carboxylic acid;dihydrochloride
CID 70357946
4-[(4Z)-4-[(3-bromo-4-methoxyphenyl)methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid
CID 1273153

Frequently Asked Questions

What is the IUPAC name of 4-[(4Z)-3-cyclopropyl-4-(naphthalen-2-ylmethylidene)-5-oxopyrazol-1-yl]benzoic acid?
The IUPAC name of 4-[(4Z)-3-cyclopropyl-4-(naphthalen-2-ylmethylidene)-5-oxopyrazol-1-yl]benzoic acid (CID 143349054) is 4-[(4Z)-3-cyclopropyl-4-(naphthalen-2-ylmethylidene)-5-oxopyrazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[(4Z)-3-cyclopropyl-4-(naphthalen-2-ylmethylidene)-5-oxopyrazol-1-yl]benzoic acid?
The canonical SMILES for 4-[(4Z)-3-cyclopropyl-4-(naphthalen-2-ylmethylidene)-5-oxopyrazol-1-yl]benzoic acid is O=C(O)c1ccc(N2N=C(C3CC3)/C(=C/c3ccc4ccccc4c3)C2=O)cc1.
What is the InChIKey of 4-[(4Z)-3-cyclopropyl-4-(naphthalen-2-ylmethylidene)-5-oxopyrazol-1-yl]benzoic acid?
The InChIKey is BUYQYIANUGINIQ-STZFKDTASA-N. The full InChI is InChI=1S/C24H18N2O3/c27-23-21(14-15-5-6-16-3-1-2-4-19(16)13-15)22(17-7-8-17)25-26(23)20-11-9-18(10-12-20)24(28)29/h1-6,9-14,17H,7-8H2,(H,28,29)/b21-14-.
What are the key properties of 4-[(4Z)-3-cyclopropyl-4-(naphthalen-2-ylmethylidene)-5-oxopyrazol-1-yl]benzoic acid?
4-[(4Z)-3-cyclopropyl-4-(naphthalen-2-ylmethylidene)-5-oxopyrazol-1-yl]benzoic acid has a molecular weight of 382.42 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4Z)-3-cyclopropyl-4-(naphthalen-2-ylmethylidene)-5-oxopyrazol-1-yl]benzoic acid is sourced from PubChem (CID 143349054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).