5-cyclopropyl-3-[4-[(2,6-dichlorobenzoyl)amino]-2-hydroxyphenyl]-N-[(4-fluorophenyl)methyl]pyrazole-1-carboxamide

C27H21Cl2FN4O3 — CID 135529387

IUPAC5-cyclopropyl-3-[4-[(2,6-dichlorobenzoyl)amino]-2-hydroxyphenyl]-N-[(4-fluorophenyl)methyl]pyrazole-1-carboxamide
SMILESO=C(Nc1ccc(-c2cc(C3CC3)n(C(=O)NCc3ccc(F)cc3)n2)c(O)c1)c1c(Cl)cccc1Cl
InChIInChI=1S/C27H21Cl2FN4O3/c28-20-2-1-3-21(29)25(20)26(36)32-18-10-11-19(24(35)12-18)22-13-23(16-6-7-16)34(33-22)27(37)31-14-15-4-8-17(30)9-5-15/h1-5,8-13,16,35H,6-7,14H2,(H,31,37)(H,32,36)
InChIKeyOBKFABMJXPPQKH-UHFFFAOYSA-N
MW539.39 g/mol
LogP6.59
Rot. Bonds6

About 5-cyclopropyl-3-[4-[(2,6-dichlorobenzoyl)amino]-2-hydroxyphenyl]-N-[(4-fluorophenyl)methyl]pyrazole-1-carboxamide

5-cyclopropyl-3-[4-[(2,6-dichlorobenzoyl)amino]-2-hydroxyphenyl]-N-[(4-fluorophenyl)methyl]pyrazole-1-carboxamide (PubChem CID 135529387) has the molecular formula C27H21Cl2FN4O3 and a molecular weight of 539.39 g/mol. Its IUPAC name is 5-cyclopropyl-3-[4-[(2,6-dichlorobenzoyl)amino]-2-hydroxyphenyl]-N-[(4-fluorophenyl)methyl]pyrazole-1-carboxamide.

Molecular Properties

Compound Name5-cyclopropyl-3-[4-[(2,6-dichlorobenzoyl)amino]-2-hydroxyphenyl]-N-[(4-fluorophenyl)methyl]pyrazole-1-carboxamide
PubChem CID135529387
Molecular FormulaC27H21Cl2FN4O3
Molecular Weight539.39 g/mol
Exact Mass538.10
IUPAC Name5-cyclopropyl-3-[4-[(2,6-dichlorobenzoyl)amino]-2-hydroxyphenyl]-N-[(4-fluorophenyl)methyl]pyrazole-1-carboxamide
SMILESO=C(Nc1ccc(-c2cc(C3CC3)n(C(=O)NCc3ccc(F)cc3)n2)c(O)c1)c1c(Cl)cccc1Cl
InChIInChI=1S/C27H21Cl2FN4O3/c28-20-2-1-3-21(29)25(20)26(36)32-18-10-11-19(24(35)12-18)22-13-23(16-6-7-16)34(33-22)27(37)31-14-15-4-8-17(30)9-5-15/h1-5,8-13,16,35H,6-7,14H2,(H,31,37)(H,32,36)
InChIKeyOBKFABMJXPPQKH-UHFFFAOYSA-N
XLogP6.59
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.39
LogP ≤ 56.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-cyclobutyl-3-[4-[(2,6-dichlorobenzoyl)amino]-2-hydroxyphenyl]-N-propan-2-ylpyrazole-1-carboxamide
CID 135493282
3-(4-acetamido-2-hydroxyphenyl)-5-cyclopropyl-N-[(3-fluorophenyl)methyl]pyrazole-1-carboxamide
CID 154055783
5-cyclopentyl-N-[(4-fluorophenyl)methyl]-3-[2-hydroxy-4-[(2-methoxybenzoyl)amino]phenyl]pyrazole-1-carboxamide
CID 154056129
3-[4-[(4-chlorobenzoyl)amino]-2-hydroxyphenyl]-5-cyclopropyl-N-[(4-methylphenyl)methyl]pyrazole-1-carboxamide
CID 154056031
N-[3-[5-cyclopropyl-1-[(4-fluorophenyl)methylcarbamoyl]pyrazol-3-yl]-4-hydroxyphenyl]quinoxaline-2-carboxamide
CID 154054563
3-[4-[(4-chlorobenzoyl)amino]-2-hydroxyphenyl]-5-cyclopropyl-N-[(3-methylphenyl)methyl]pyrazole-1-carboxamide
CID 154056033
3-(5-acetamido-2-hydroxyphenyl)-5-cyclopentyl-N-[(4-fluorophenyl)methyl]pyrazole-1-carboxamide
CID 154054774
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-cyclopropyl-3-[4-(furan-2-carbonylamino)-2-hydroxyphenyl]pyrazole-1-carboxamide
CID 154055663
N-[(2-chlorophenyl)methyl]-5-cyclopropyl-3-[2-hydroxy-4-(thiophene-2-carbonylamino)phenyl]pyrazole-1-carboxamide
CID 154055593
N-[4-[5-cyclopropyl-1-[(4-methylphenyl)methylcarbamoyl]pyrazol-3-yl]-3-hydroxyphenyl]pyridine-4-carboxamide
CID 154055483
N-[4-[5-cyclopropyl-1-[(3,4-dichlorophenyl)methylcarbamoyl]pyrazol-3-yl]-3-hydroxyphenyl]quinoxaline-2-carboxamide
CID 154055574

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-3-[4-[(2,6-dichlorobenzoyl)amino]-2-hydroxyphenyl]-N-[(4-fluorophenyl)methyl]pyrazole-1-carboxamide?
The IUPAC name of 5-cyclopropyl-3-[4-[(2,6-dichlorobenzoyl)amino]-2-hydroxyphenyl]-N-[(4-fluorophenyl)methyl]pyrazole-1-carboxamide (CID 135529387) is 5-cyclopropyl-3-[4-[(2,6-dichlorobenzoyl)amino]-2-hydroxyphenyl]-N-[(4-fluorophenyl)methyl]pyrazole-1-carboxamide.
What is the SMILES notation for 5-cyclopropyl-3-[4-[(2,6-dichlorobenzoyl)amino]-2-hydroxyphenyl]-N-[(4-fluorophenyl)methyl]pyrazole-1-carboxamide?
The canonical SMILES for 5-cyclopropyl-3-[4-[(2,6-dichlorobenzoyl)amino]-2-hydroxyphenyl]-N-[(4-fluorophenyl)methyl]pyrazole-1-carboxamide is O=C(Nc1ccc(-c2cc(C3CC3)n(C(=O)NCc3ccc(F)cc3)n2)c(O)c1)c1c(Cl)cccc1Cl.
What is the InChIKey of 5-cyclopropyl-3-[4-[(2,6-dichlorobenzoyl)amino]-2-hydroxyphenyl]-N-[(4-fluorophenyl)methyl]pyrazole-1-carboxamide?
The InChIKey is OBKFABMJXPPQKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21Cl2FN4O3/c28-20-2-1-3-21(29)25(20)26(36)32-18-10-11-19(24(35)12-18)22-13-23(16-6-7-16)34(33-22)27(37)31-14-15-4-8-17(30)9-5-15/h1-5,8-13,16,35H,6-7,14H2,(H,31,37)(H,32,36).
What are the key properties of 5-cyclopropyl-3-[4-[(2,6-dichlorobenzoyl)amino]-2-hydroxyphenyl]-N-[(4-fluorophenyl)methyl]pyrazole-1-carboxamide?
5-cyclopropyl-3-[4-[(2,6-dichlorobenzoyl)amino]-2-hydroxyphenyl]-N-[(4-fluorophenyl)methyl]pyrazole-1-carboxamide has a molecular weight of 539.39 g/mol, XLogP of 6.59, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-3-[4-[(2,6-dichlorobenzoyl)amino]-2-hydroxyphenyl]-N-[(4-fluorophenyl)methyl]pyrazole-1-carboxamide is sourced from PubChem (CID 135529387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).