5-cyclopropyl-3-[5-(2-ethylbutanoylamino)-2-hydroxyphenyl]-N-[(4-fluorophenyl)methyl]pyrazole-1-carboxamide

C26H29FN4O3 — CID 154054426

IUPAC5-cyclopropyl-3-[5-(2-ethylbutanoylamino)-2-hydroxyphenyl]-N-[(4-fluorophenyl)methyl]pyrazole-1-carboxamide
SMILESCCC(CC)C(=O)Nc1ccc(O)c(-c2cc(C3CC3)n(C(=O)NCc3ccc(F)cc3)n2)c1
InChIInChI=1S/C26H29FN4O3/c1-3-17(4-2)25(33)29-20-11-12-24(32)21(13-20)22-14-23(18-7-8-18)31(30-22)26(34)28-15-16-5-9-19(27)10-6-16/h5-6,9-14,17-18,32H,3-4,7-8,15H2,1-2H3,(H,28,34)(H,29,33)
InChIKeyLEGMSVUWIWFNOC-UHFFFAOYSA-N
MW464.54 g/mol
LogP5.40
Rot. Bonds8

About 5-cyclopropyl-3-[5-(2-ethylbutanoylamino)-2-hydroxyphenyl]-N-[(4-fluorophenyl)methyl]pyrazole-1-carboxamide

5-cyclopropyl-3-[5-(2-ethylbutanoylamino)-2-hydroxyphenyl]-N-[(4-fluorophenyl)methyl]pyrazole-1-carboxamide (PubChem CID 154054426) has the molecular formula C26H29FN4O3 and a molecular weight of 464.54 g/mol. Its IUPAC name is 5-cyclopropyl-3-[5-(2-ethylbutanoylamino)-2-hydroxyphenyl]-N-[(4-fluorophenyl)methyl]pyrazole-1-carboxamide.

Molecular Properties

Compound Name5-cyclopropyl-3-[5-(2-ethylbutanoylamino)-2-hydroxyphenyl]-N-[(4-fluorophenyl)methyl]pyrazole-1-carboxamide
PubChem CID154054426
Molecular FormulaC26H29FN4O3
Molecular Weight464.54 g/mol
Exact Mass464.22
IUPAC Name5-cyclopropyl-3-[5-(2-ethylbutanoylamino)-2-hydroxyphenyl]-N-[(4-fluorophenyl)methyl]pyrazole-1-carboxamide
SMILESCCC(CC)C(=O)Nc1ccc(O)c(-c2cc(C3CC3)n(C(=O)NCc3ccc(F)cc3)n2)c1
InChIInChI=1S/C26H29FN4O3/c1-3-17(4-2)25(33)29-20-11-12-24(32)21(13-20)22-14-23(18-7-8-18)31(30-22)26(34)28-15-16-5-9-19(27)10-6-16/h5-6,9-14,17-18,32H,3-4,7-8,15H2,1-2H3,(H,28,34)(H,29,33)
InChIKeyLEGMSVUWIWFNOC-UHFFFAOYSA-N
XLogP5.40
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.54
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

3-(5-acetamido-2-hydroxyphenyl)-5-cyclopentyl-N-[(4-fluorophenyl)methyl]pyrazole-1-carboxamide
CID 154054774
5-cyclopropyl-N-[(4-fluorophenyl)methyl]-3-[2-hydroxy-5-(2-methylpropanoylamino)phenyl]pyrazole-1-carboxamide;pyrazole-1-carboxamide
CID 158014744
5-cyclopentyl-3-[5-(2-ethylbutanoylamino)-2-hydroxyphenyl]-N-[(2-methylphenyl)methyl]pyrazole-1-carboxamide
CID 154054399
5-cyclobutyl-3-[2-hydroxy-5-(2-methylpropanoylamino)phenyl]-N-[(4-methylphenyl)methyl]pyrazole-1-carboxamide
CID 154054824
N-[3-[5-cyclopropyl-1-[(4-fluorophenyl)methylcarbamoyl]pyrazol-3-yl]-4-hydroxyphenyl]quinoxaline-2-carboxamide
CID 154054563
5-cyclopropyl-3-[4-[(2,6-dichlorobenzoyl)amino]-2-hydroxyphenyl]-N-[(4-fluorophenyl)methyl]pyrazole-1-carboxamide
CID 135529387
N-benzyl-5-cyclopentyl-3-[5-[(4-ethylbenzoyl)amino]-2-hydroxyphenyl]pyrazole-1-carboxamide
CID 154054851
5-cyclopropyl-N-[(3-fluorophenyl)methyl]-3-[2-hydroxy-5-[(2-methoxybenzoyl)amino]phenyl]pyrazole-1-carboxamide
CID 154055134
5-cyclobutyl-3-[4-(2-ethylbutanoylamino)-2-hydroxyphenyl]-N-(2-phenylethyl)pyrazole-1-carboxamide
CID 154055417
3-(4-acetamido-2-hydroxyphenyl)-5-cyclopropyl-N-[(3-fluorophenyl)methyl]pyrazole-1-carboxamide
CID 154055783
N-[3-[5-cyclopentyl-1-[(4-methylphenyl)methylcarbamoyl]pyrazol-3-yl]-4-hydroxyphenyl]-1,2-oxazole-5-carboxamide
CID 154054278
N-benzyl-5-cyclopentyl-3-[2-hydroxy-4-(2-methylpropanoylamino)phenyl]pyrazole-1-carboxamide
CID 154055808

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-3-[5-(2-ethylbutanoylamino)-2-hydroxyphenyl]-N-[(4-fluorophenyl)methyl]pyrazole-1-carboxamide?
The IUPAC name of 5-cyclopropyl-3-[5-(2-ethylbutanoylamino)-2-hydroxyphenyl]-N-[(4-fluorophenyl)methyl]pyrazole-1-carboxamide (CID 154054426) is 5-cyclopropyl-3-[5-(2-ethylbutanoylamino)-2-hydroxyphenyl]-N-[(4-fluorophenyl)methyl]pyrazole-1-carboxamide.
What is the SMILES notation for 5-cyclopropyl-3-[5-(2-ethylbutanoylamino)-2-hydroxyphenyl]-N-[(4-fluorophenyl)methyl]pyrazole-1-carboxamide?
The canonical SMILES for 5-cyclopropyl-3-[5-(2-ethylbutanoylamino)-2-hydroxyphenyl]-N-[(4-fluorophenyl)methyl]pyrazole-1-carboxamide is CCC(CC)C(=O)Nc1ccc(O)c(-c2cc(C3CC3)n(C(=O)NCc3ccc(F)cc3)n2)c1.
What is the InChIKey of 5-cyclopropyl-3-[5-(2-ethylbutanoylamino)-2-hydroxyphenyl]-N-[(4-fluorophenyl)methyl]pyrazole-1-carboxamide?
The InChIKey is LEGMSVUWIWFNOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN4O3/c1-3-17(4-2)25(33)29-20-11-12-24(32)21(13-20)22-14-23(18-7-8-18)31(30-22)26(34)28-15-16-5-9-19(27)10-6-16/h5-6,9-14,17-18,32H,3-4,7-8,15H2,1-2H3,(H,28,34)(H,29,33).
What are the key properties of 5-cyclopropyl-3-[5-(2-ethylbutanoylamino)-2-hydroxyphenyl]-N-[(4-fluorophenyl)methyl]pyrazole-1-carboxamide?
5-cyclopropyl-3-[5-(2-ethylbutanoylamino)-2-hydroxyphenyl]-N-[(4-fluorophenyl)methyl]pyrazole-1-carboxamide has a molecular weight of 464.54 g/mol, XLogP of 5.40, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-3-[5-(2-ethylbutanoylamino)-2-hydroxyphenyl]-N-[(4-fluorophenyl)methyl]pyrazole-1-carboxamide is sourced from PubChem (CID 154054426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).