N-(5-cyano-3-pyridinyl)-1-[4-(difluoromethoxy)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide

C18H13F2N5O3 — CID 155303763

IUPACN-(5-cyano-3-pyridinyl)-1-[4-(difluoromethoxy)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide
SMILESCC1=NN(c2ccc(OC(F)F)cc2)C(=O)C1C(=O)Nc1cncc(C#N)c1
InChIInChI=1S/C18H13F2N5O3/c1-10-15(16(26)23-12-6-11(7-21)8-22-9-12)17(27)25(24-10)13-2-4-14(5-3-13)28-18(19)20/h2-6,8-9,15,18H,1H3,(H,23,26)
InChIKeyQFYLJZQDGYTUTP-UHFFFAOYSA-N
MW385.33 g/mol
LogP2.53
Rot. Bonds5

About N-(5-cyano-3-pyridinyl)-1-[4-(difluoromethoxy)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide

N-(5-cyano-3-pyridinyl)-1-[4-(difluoromethoxy)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide (PubChem CID 155303763) has the molecular formula C18H13F2N5O3 and a molecular weight of 385.33 g/mol. Its IUPAC name is N-(5-cyano-3-pyridinyl)-1-[4-(difluoromethoxy)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(5-cyano-3-pyridinyl)-1-[4-(difluoromethoxy)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide
PubChem CID155303763
Molecular FormulaC18H13F2N5O3
Molecular Weight385.33 g/mol
Exact Mass385.10
IUPAC NameN-(5-cyano-3-pyridinyl)-1-[4-(difluoromethoxy)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide
SMILESCC1=NN(c2ccc(OC(F)F)cc2)C(=O)C1C(=O)Nc1cncc(C#N)c1
InChIInChI=1S/C18H13F2N5O3/c1-10-15(16(26)23-12-6-11(7-21)8-22-9-12)17(27)25(24-10)13-2-4-14(5-3-13)28-18(19)20/h2-6,8-9,15,18H,1H3,(H,23,26)
InChIKeyQFYLJZQDGYTUTP-UHFFFAOYSA-N
XLogP2.53
TPSA107.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.33
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-(3-chloro-5-fluorophenyl)-1-[4-(difluoromethoxy)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide
CID 155311578
N-[3-[cyclobutyl(difluoro)methyl]phenyl]-1-[4-(difluoromethoxy)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide
CID 155311274
N-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexyl]-1-[4-(difluoromethoxy)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide
CID 162719487
4-[2-(3-chloro-5-methylphenyl)acetyl]-2-[4-(difluoromethoxy)phenyl]-5-methyl-4H-pyrazol-3-one
CID 167611267
1-[4-(difluoromethoxy)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carbaldehyde
CID 155304034
N-(3-chloro-5-methoxyphenyl)-1-[4-(difluoromethoxy)phenyl]-N,3-dimethyl-5-oxo-4H-pyrazole-4-carboxamide
CID 139443242
(4-nitrophenyl) 1-(4-cyanophenyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxylate
CID 162719478
N-[3-[cyclopropyl(difluoro)methyl]phenyl]-1-[5-(difluoromethoxy)-2-pyridinyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide
CID 155303856
2-[4-(difluoromethoxy)phenyl]-4-[2-(1H-indol-7-yl)acetyl]-5-methyl-4H-pyrazol-3-one
CID 147399468
3-methyl-5-oxo-1-phenyl-N-pyridin-4-yl-4H-pyrazole-4-carboxamide
CID 139433268
5-(difluoromethoxy)pyridine-3-carbonitrile
CID 46311553
3-methyl-5-oxo-1-phenyl-N-(3-pyrimidin-5-ylphenyl)-4H-pyrazole-4-carboxamide
CID 139433221

Frequently Asked Questions

What is the IUPAC name of N-(5-cyano-3-pyridinyl)-1-[4-(difluoromethoxy)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide?
The IUPAC name of N-(5-cyano-3-pyridinyl)-1-[4-(difluoromethoxy)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide (CID 155303763) is N-(5-cyano-3-pyridinyl)-1-[4-(difluoromethoxy)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide.
What is the SMILES notation for N-(5-cyano-3-pyridinyl)-1-[4-(difluoromethoxy)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide?
The canonical SMILES for N-(5-cyano-3-pyridinyl)-1-[4-(difluoromethoxy)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide is CC1=NN(c2ccc(OC(F)F)cc2)C(=O)C1C(=O)Nc1cncc(C#N)c1.
What is the InChIKey of N-(5-cyano-3-pyridinyl)-1-[4-(difluoromethoxy)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide?
The InChIKey is QFYLJZQDGYTUTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F2N5O3/c1-10-15(16(26)23-12-6-11(7-21)8-22-9-12)17(27)25(24-10)13-2-4-14(5-3-13)28-18(19)20/h2-6,8-9,15,18H,1H3,(H,23,26).
What are the key properties of N-(5-cyano-3-pyridinyl)-1-[4-(difluoromethoxy)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide?
N-(5-cyano-3-pyridinyl)-1-[4-(difluoromethoxy)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide has a molecular weight of 385.33 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-cyano-3-pyridinyl)-1-[4-(difluoromethoxy)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide is sourced from PubChem (CID 155303763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).