N-[2-[2-(difluoromethyl)phenyl]-4,5,6-trifluoro-3-methylphenyl]-1H-pyrazole-4-carboxamide

C18H12F5N3O — CID 164575681

IUPACN-[2-[2-(difluoromethyl)phenyl]-4,5,6-trifluoro-3-methylphenyl]-1H-pyrazole-4-carboxamide
SMILESCc1c(F)c(F)c(F)c(NC(=O)c2cn[nH]c2)c1-c1ccccc1C(F)F
InChIInChI=1S/C18H12F5N3O/c1-8-12(10-4-2-3-5-11(10)17(22)23)16(15(21)14(20)13(8)19)26-18(27)9-6-24-25-7-9/h2-7,17H,1H3,(H,24,25)(H,26,27)
InChIKeyBEHCBEDBYAXABC-UHFFFAOYSA-N
MW381.30 g/mol
LogP4.99
Rot. Bonds4

About N-[2-[2-(difluoromethyl)phenyl]-4,5,6-trifluoro-3-methylphenyl]-1H-pyrazole-4-carboxamide

N-[2-[2-(difluoromethyl)phenyl]-4,5,6-trifluoro-3-methylphenyl]-1H-pyrazole-4-carboxamide (PubChem CID 164575681) has the molecular formula C18H12F5N3O and a molecular weight of 381.30 g/mol. Its IUPAC name is N-[2-[2-(difluoromethyl)phenyl]-4,5,6-trifluoro-3-methylphenyl]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[2-(difluoromethyl)phenyl]-4,5,6-trifluoro-3-methylphenyl]-1H-pyrazole-4-carboxamide
PubChem CID164575681
Molecular FormulaC18H12F5N3O
Molecular Weight381.30 g/mol
Exact Mass381.09
IUPAC NameN-[2-[2-(difluoromethyl)phenyl]-4,5,6-trifluoro-3-methylphenyl]-1H-pyrazole-4-carboxamide
SMILESCc1c(F)c(F)c(F)c(NC(=O)c2cn[nH]c2)c1-c1ccccc1C(F)F
InChIInChI=1S/C18H12F5N3O/c1-8-12(10-4-2-3-5-11(10)17(22)23)16(15(21)14(20)13(8)19)26-18(27)9-6-24-25-7-9/h2-7,17H,1H3,(H,24,25)(H,26,27)
InChIKeyBEHCBEDBYAXABC-UHFFFAOYSA-N
XLogP4.99
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.30
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-[2,6-di(propan-2-yl)phenyl]-1H-pyrazole-4-carboxamide
CID 110863414
N-(3-chloro-2-fluorophenyl)-1H-pyrazole-4-carboxamide
CID 43532988
N-[2,2-difluoro-1-(5-fluoro-2-propan-2-ylphenyl)ethyl]-1H-pyrazole-4-carboxamide
CID 175837098
3,4-dimethyl-N-(1H-pyrazol-4-yl)benzamide
CID 43429529
N-(2,6-difluoro-4-sulfamoylphenyl)-1H-pyrazole-4-carboxamide
CID 63078897
2-methyl-3-(1H-pyrazole-4-carbonylamino)benzoic acid
CID 61259573
N-[1-(2-chlorophenyl)ethyl]-1H-pyrazole-4-carboxamide
CID 60786137
N-(2-aminophenyl)-1H-pyrazole-4-carboxamide
CID 43600055
N-(2-bromophenyl)-1H-pyrazole-4-carboxamide
CID 43532862
4-methyl-3-(1H-pyrazole-4-carbonylamino)benzoic acid
CID 43565594
N-(2-amino-6-bromo-4-methylphenyl)-1H-pyrazole-4-carboxamide
CID 116813556
3,5-dichloro-2-methyl-4-(1H-pyrazole-4-carbonylamino)benzenesulfonyl chloride
CID 63086300

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(difluoromethyl)phenyl]-4,5,6-trifluoro-3-methylphenyl]-1H-pyrazole-4-carboxamide?
The IUPAC name of N-[2-[2-(difluoromethyl)phenyl]-4,5,6-trifluoro-3-methylphenyl]-1H-pyrazole-4-carboxamide (CID 164575681) is N-[2-[2-(difluoromethyl)phenyl]-4,5,6-trifluoro-3-methylphenyl]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for N-[2-[2-(difluoromethyl)phenyl]-4,5,6-trifluoro-3-methylphenyl]-1H-pyrazole-4-carboxamide?
The canonical SMILES for N-[2-[2-(difluoromethyl)phenyl]-4,5,6-trifluoro-3-methylphenyl]-1H-pyrazole-4-carboxamide is Cc1c(F)c(F)c(F)c(NC(=O)c2cn[nH]c2)c1-c1ccccc1C(F)F.
What is the InChIKey of N-[2-[2-(difluoromethyl)phenyl]-4,5,6-trifluoro-3-methylphenyl]-1H-pyrazole-4-carboxamide?
The InChIKey is BEHCBEDBYAXABC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F5N3O/c1-8-12(10-4-2-3-5-11(10)17(22)23)16(15(21)14(20)13(8)19)26-18(27)9-6-24-25-7-9/h2-7,17H,1H3,(H,24,25)(H,26,27).
What are the key properties of N-[2-[2-(difluoromethyl)phenyl]-4,5,6-trifluoro-3-methylphenyl]-1H-pyrazole-4-carboxamide?
N-[2-[2-(difluoromethyl)phenyl]-4,5,6-trifluoro-3-methylphenyl]-1H-pyrazole-4-carboxamide has a molecular weight of 381.30 g/mol, XLogP of 4.99, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(difluoromethyl)phenyl]-4,5,6-trifluoro-3-methylphenyl]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 164575681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).