N-(2-chloro-5-fluoro-4-hydroxyphenyl)-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide

C18H15ClFN3O3 — CID 90033637

IUPACN-(2-chloro-5-fluoro-4-hydroxyphenyl)-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide
SMILESCc1c(C(=O)Nc2cc(F)c(O)cc2Cl)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C18H15ClFN3O3/c1-10-16(17(25)21-14-9-13(20)15(24)8-12(14)19)18(26)23(22(10)2)11-6-4-3-5-7-11/h3-9,24H,1-2H3,(H,21,25)
InChIKeyNGVJHLQKCRDFOO-UHFFFAOYSA-N
MW375.79 g/mol
LogP3.23
Rot. Bonds3

About N-(2-chloro-5-fluoro-4-hydroxyphenyl)-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide

N-(2-chloro-5-fluoro-4-hydroxyphenyl)-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide (PubChem CID 90033637) has the molecular formula C18H15ClFN3O3 and a molecular weight of 375.79 g/mol. Its IUPAC name is N-(2-chloro-5-fluoro-4-hydroxyphenyl)-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-5-fluoro-4-hydroxyphenyl)-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide
PubChem CID90033637
Molecular FormulaC18H15ClFN3O3
Molecular Weight375.79 g/mol
Exact Mass375.08
IUPAC NameN-(2-chloro-5-fluoro-4-hydroxyphenyl)-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide
SMILESCc1c(C(=O)Nc2cc(F)c(O)cc2Cl)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C18H15ClFN3O3/c1-10-16(17(25)21-14-9-13(20)15(24)8-12(14)19)18(26)23(22(10)2)11-6-4-3-5-7-11/h3-9,24H,1-2H3,(H,21,25)
InChIKeyNGVJHLQKCRDFOO-UHFFFAOYSA-N
XLogP3.23
TPSA76.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.79
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-bromo-2-fluorophenyl)-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide
CID 59383941
N-(2-amino-4,5-dichlorophenyl)-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide
CID 91309474
N-(4-bromo-3-fluorophenyl)-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide
CID 59383942
N-(2-amino-3-pyridinyl)-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide
CID 90700662
3-chloro-4-[4-[(1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carbonyl)amino]-3-fluorophenoxy]pyridine-2-carboxamide
CID 73051075
4-(4-chlorobenzoyl)-1,5-dimethyl-2-phenylpyrazol-3-one
CID 12933291
4-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-iodobenzamide
CID 39705744
N-[2,5-difluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide
CID 72550966
N-[2,5-difluoro-4-[[2-(2-methylbutanoylamino)-4-pyridinyl]oxy]phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide
CID 73051226
1,5-dimethyl-2-phenyl-4-(2,2,2-trifluoroacetyl)pyrazol-3-one
CID 174506740
N-[4-[[3-chloro-2-(diacetylamino)-4-pyridinyl]oxy]-3-fluorophenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide
CID 90032668
N-[5-[(2-amino-3-chloro-4-pyridinyl)oxy]-2-pyridinyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide;N-[4-[(2-amino-4-pyridinyl)oxy]-2-chloro-5-fluorophenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide;N-[4-[(2-amino-4-pyridinyl)oxy]-2-chlorophenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide;N-[4-[(2-amino-4-pyridinyl)oxy]-3-chlorophenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide;N-[5-[(2-amino-4-pyridinyl)oxy]-2-pyridinyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide
CID 159574600

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-5-fluoro-4-hydroxyphenyl)-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide?
The IUPAC name of N-(2-chloro-5-fluoro-4-hydroxyphenyl)-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide (CID 90033637) is N-(2-chloro-5-fluoro-4-hydroxyphenyl)-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide.
What is the SMILES notation for N-(2-chloro-5-fluoro-4-hydroxyphenyl)-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide?
The canonical SMILES for N-(2-chloro-5-fluoro-4-hydroxyphenyl)-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide is Cc1c(C(=O)Nc2cc(F)c(O)cc2Cl)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of N-(2-chloro-5-fluoro-4-hydroxyphenyl)-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide?
The InChIKey is NGVJHLQKCRDFOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClFN3O3/c1-10-16(17(25)21-14-9-13(20)15(24)8-12(14)19)18(26)23(22(10)2)11-6-4-3-5-7-11/h3-9,24H,1-2H3,(H,21,25).
What are the key properties of N-(2-chloro-5-fluoro-4-hydroxyphenyl)-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide?
N-(2-chloro-5-fluoro-4-hydroxyphenyl)-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide has a molecular weight of 375.79 g/mol, XLogP of 3.23, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-5-fluoro-4-hydroxyphenyl)-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 90033637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).