5-cyclobutyl-3-[4-[(4-ethoxybenzoyl)amino]-2-hydroxyphenyl]-N-[(3-fluorophenyl)methyl]pyrazole-1-carboxamide

C30H29FN4O4 — CID 154055947

IUPAC5-cyclobutyl-3-[4-[(4-ethoxybenzoyl)amino]-2-hydroxyphenyl]-N-[(3-fluorophenyl)methyl]pyrazole-1-carboxamide
SMILESCCOc1ccc(C(=O)Nc2ccc(-c3cc(C4CCC4)n(C(=O)NCc4cccc(F)c4)n3)c(O)c2)cc1
InChIInChI=1S/C30H29FN4O4/c1-2-39-24-12-9-21(10-13-24)29(37)33-23-11-14-25(28(36)16-23)26-17-27(20-6-4-7-20)35(34-26)30(38)32-18-19-5-3-8-22(31)15-19/h3,5,8-17,20,36H,2,4,6-7,18H2,1H3,(H,32,38)(H,33,37)
InChIKeyPHBMZRIMYGZOSC-UHFFFAOYSA-N
MW528.58 g/mol
LogP6.07
Rot. Bonds8

About 5-cyclobutyl-3-[4-[(4-ethoxybenzoyl)amino]-2-hydroxyphenyl]-N-[(3-fluorophenyl)methyl]pyrazole-1-carboxamide

5-cyclobutyl-3-[4-[(4-ethoxybenzoyl)amino]-2-hydroxyphenyl]-N-[(3-fluorophenyl)methyl]pyrazole-1-carboxamide (PubChem CID 154055947) has the molecular formula C30H29FN4O4 and a molecular weight of 528.58 g/mol. Its IUPAC name is 5-cyclobutyl-3-[4-[(4-ethoxybenzoyl)amino]-2-hydroxyphenyl]-N-[(3-fluorophenyl)methyl]pyrazole-1-carboxamide.

Molecular Properties

Compound Name5-cyclobutyl-3-[4-[(4-ethoxybenzoyl)amino]-2-hydroxyphenyl]-N-[(3-fluorophenyl)methyl]pyrazole-1-carboxamide
PubChem CID154055947
Molecular FormulaC30H29FN4O4
Molecular Weight528.58 g/mol
Exact Mass528.22
IUPAC Name5-cyclobutyl-3-[4-[(4-ethoxybenzoyl)amino]-2-hydroxyphenyl]-N-[(3-fluorophenyl)methyl]pyrazole-1-carboxamide
SMILESCCOc1ccc(C(=O)Nc2ccc(-c3cc(C4CCC4)n(C(=O)NCc4cccc(F)c4)n3)c(O)c2)cc1
InChIInChI=1S/C30H29FN4O4/c1-2-39-24-12-9-21(10-13-24)29(37)33-23-11-14-25(28(36)16-23)26-17-27(20-6-4-7-20)35(34-26)30(38)32-18-19-5-3-8-22(31)15-19/h3,5,8-17,20,36H,2,4,6-7,18H2,1H3,(H,32,38)(H,33,37)
InChIKeyPHBMZRIMYGZOSC-UHFFFAOYSA-N
XLogP6.07
TPSA105.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.58
LogP ≤ 56.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-cyclopentyl-3-[4-[(4-ethoxybenzoyl)amino]-2-hydroxyphenyl]-N-[(3-fluorophenyl)methyl]pyrazole-1-carboxamide
CID 154055933
5-cyclopentyl-3-[4-[(4-ethoxybenzoyl)amino]-2-hydroxyphenyl]-N-[(3-methylphenyl)methyl]pyrazole-1-carboxamide
CID 154055940
5-cyclobutyl-3-[4-[(4-ethoxybenzoyl)amino]-2-hydroxyphenyl]-N-[(2-fluorophenyl)methyl]pyrazole-1-carboxamide
CID 154055937
N-[4-[5-cyclobutyl-1-[(3-fluorophenyl)methylcarbamoyl]pyrazol-3-yl]-3-hydroxyphenyl]pyridine-3-carboxamide
CID 154055507
3-(4-acetamido-2-hydroxyphenyl)-5-cyclopropyl-N-[(3-fluorophenyl)methyl]pyrazole-1-carboxamide
CID 154055783
5-cyclopentyl-3-[4-[(4-ethylbenzoyl)amino]-2-hydroxyphenyl]-N-[(3-methylphenyl)methyl]pyrazole-1-carboxamide
CID 154055837
5-cyclobutyl-N-[(3,4-dichlorophenyl)methyl]-3-[4-[(4-ethylbenzoyl)amino]-2-hydroxyphenyl]pyrazole-1-carboxamide
CID 154055851
5-cyclobutyl-3-[2-hydroxy-4-[(4-methylbenzoyl)amino]phenyl]-N-[(4-methoxyphenyl)methyl]pyrazole-1-carboxamide
CID 154054230
5-cyclopropyl-N-[(3-fluorophenyl)methyl]-3-[2-hydroxy-4-[(1-methylpyrrole-2-carbonyl)amino]phenyl]pyrazole-1-carboxamide
CID 154055258
N-[(2-chlorophenyl)methyl]-5-cyclobutyl-3-[5-[(4-ethoxybenzoyl)amino]-2-hydroxyphenyl]pyrazole-1-carboxamide
CID 154054992
N,5-dicyclopropyl-3-[4-[(4-ethoxybenzoyl)amino]-2-hydroxyphenyl]pyrazole-1-carboxamide
CID 154055966
3-[4-[(4-chlorobenzoyl)amino]-2-hydroxyphenyl]-5-cyclopropyl-N-[(3-methylphenyl)methyl]pyrazole-1-carboxamide
CID 154056033

Frequently Asked Questions

What is the IUPAC name of 5-cyclobutyl-3-[4-[(4-ethoxybenzoyl)amino]-2-hydroxyphenyl]-N-[(3-fluorophenyl)methyl]pyrazole-1-carboxamide?
The IUPAC name of 5-cyclobutyl-3-[4-[(4-ethoxybenzoyl)amino]-2-hydroxyphenyl]-N-[(3-fluorophenyl)methyl]pyrazole-1-carboxamide (CID 154055947) is 5-cyclobutyl-3-[4-[(4-ethoxybenzoyl)amino]-2-hydroxyphenyl]-N-[(3-fluorophenyl)methyl]pyrazole-1-carboxamide.
What is the SMILES notation for 5-cyclobutyl-3-[4-[(4-ethoxybenzoyl)amino]-2-hydroxyphenyl]-N-[(3-fluorophenyl)methyl]pyrazole-1-carboxamide?
The canonical SMILES for 5-cyclobutyl-3-[4-[(4-ethoxybenzoyl)amino]-2-hydroxyphenyl]-N-[(3-fluorophenyl)methyl]pyrazole-1-carboxamide is CCOc1ccc(C(=O)Nc2ccc(-c3cc(C4CCC4)n(C(=O)NCc4cccc(F)c4)n3)c(O)c2)cc1.
What is the InChIKey of 5-cyclobutyl-3-[4-[(4-ethoxybenzoyl)amino]-2-hydroxyphenyl]-N-[(3-fluorophenyl)methyl]pyrazole-1-carboxamide?
The InChIKey is PHBMZRIMYGZOSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN4O4/c1-2-39-24-12-9-21(10-13-24)29(37)33-23-11-14-25(28(36)16-23)26-17-27(20-6-4-7-20)35(34-26)30(38)32-18-19-5-3-8-22(31)15-19/h3,5,8-17,20,36H,2,4,6-7,18H2,1H3,(H,32,38)(H,33,37).
What are the key properties of 5-cyclobutyl-3-[4-[(4-ethoxybenzoyl)amino]-2-hydroxyphenyl]-N-[(3-fluorophenyl)methyl]pyrazole-1-carboxamide?
5-cyclobutyl-3-[4-[(4-ethoxybenzoyl)amino]-2-hydroxyphenyl]-N-[(3-fluorophenyl)methyl]pyrazole-1-carboxamide has a molecular weight of 528.58 g/mol, XLogP of 6.07, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclobutyl-3-[4-[(4-ethoxybenzoyl)amino]-2-hydroxyphenyl]-N-[(3-fluorophenyl)methyl]pyrazole-1-carboxamide is sourced from PubChem (CID 154055947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).