N-[chloro(difluoro)methyl]-1-methylpyrazole-4-carboxamide;1,2-difluoro-4-(2-fluorophenyl)benzene

C18H13ClF5N3O — CID 158779533

IUPACN-[chloro(difluoro)methyl]-1-methylpyrazole-4-carboxamide;1,2-difluoro-4-(2-fluorophenyl)benzene
SMILESCn1cc(C(=O)NC(F)(F)Cl)cn1.Fc1ccc(-c2ccccc2F)cc1F
InChIInChI=1S/C12H7F3.C6H6ClF2N3O/c13-10-4-2-1-3-9(10)8-5-6-11(14)12(15)7-8;1-12-3-4(2-10-12)5(13)11-6(7,8)9/h1-7H;2-3H,1H3,(H,11,13)
InChIKeyIQWWWDLDWFQVIZ-UHFFFAOYSA-N
MW417.77 g/mol
LogP4.71
Rot. Bonds3

About N-[chloro(difluoro)methyl]-1-methylpyrazole-4-carboxamide;1,2-difluoro-4-(2-fluorophenyl)benzene

N-[chloro(difluoro)methyl]-1-methylpyrazole-4-carboxamide;1,2-difluoro-4-(2-fluorophenyl)benzene (PubChem CID 158779533) has the molecular formula C18H13ClF5N3O and a molecular weight of 417.77 g/mol. Its IUPAC name is N-[chloro(difluoro)methyl]-1-methylpyrazole-4-carboxamide;1,2-difluoro-4-(2-fluorophenyl)benzene.

Molecular Properties

Compound NameN-[chloro(difluoro)methyl]-1-methylpyrazole-4-carboxamide;1,2-difluoro-4-(2-fluorophenyl)benzene
PubChem CID158779533
Molecular FormulaC18H13ClF5N3O
Molecular Weight417.77 g/mol
Exact Mass417.07
IUPAC NameN-[chloro(difluoro)methyl]-1-methylpyrazole-4-carboxamide;1,2-difluoro-4-(2-fluorophenyl)benzene
SMILESCn1cc(C(=O)NC(F)(F)Cl)cn1.Fc1ccc(-c2ccccc2F)cc1F
InChIInChI=1S/C12H7F3.C6H6ClF2N3O/c13-10-4-2-1-3-9(10)8-5-6-11(14)12(15)7-8;1-12-3-4(2-10-12)5(13)11-6(7,8)9/h1-7H;2-3H,1H3,(H,11,13)
InChIKeyIQWWWDLDWFQVIZ-UHFFFAOYSA-N
XLogP4.71
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.77
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

N-(4-fluorobenzyl)-1-methyl-1H-pyrazole-4-carboxamide
CID 1502164
1-ethyl-N-[(4-fluorophenyl)methyl]-1H-pyrazole-4-carboxamide
CID 1225887
N-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide
CID 168297624
N-(2-fluorobenzyl)-1-methyl-1H-pyrazole-4-carboxamide
CID 1225332
1-[(1-ethyl-1H-pyrazol-4-yl)carbonyl]-3-[2-(3-fluorophenyl)ethyl]piperidine
CID 45251125
N-[1-(4-fluorophenyl)cyclopentyl]-1-propan-2-ylpyrazole-4-carboxamide
CID 16668191
N-[(3-fluoro-4-methylphenyl)methyl]-1-methylpyrazole-4-carboxamide
CID 31714223
N-[(4-fluoro-3-methylphenyl)methyl]-1-methylpyrazole-4-carboxamide
CID 41547708
1-[(1-ethyl-1H-pyrazol-4-yl)carbonyl]-3-[2-(2-fluorophenyl)ethyl]piperidine
CID 45220816
3-[2-(4-fluorophenyl)ethyl]-1-[(1-methyl-1H-pyrazol-4-yl)carbonyl]piperidine
CID 56863423
1-[2-(3,4-Difluorophenyl)ethyl]pyrazole-4-carboxamide
CID 136521225
1-ethyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide
CID 4084403

Frequently Asked Questions

What is the IUPAC name of N-[chloro(difluoro)methyl]-1-methylpyrazole-4-carboxamide;1,2-difluoro-4-(2-fluorophenyl)benzene?
The IUPAC name of N-[chloro(difluoro)methyl]-1-methylpyrazole-4-carboxamide;1,2-difluoro-4-(2-fluorophenyl)benzene (CID 158779533) is N-[chloro(difluoro)methyl]-1-methylpyrazole-4-carboxamide;1,2-difluoro-4-(2-fluorophenyl)benzene.
What is the SMILES notation for N-[chloro(difluoro)methyl]-1-methylpyrazole-4-carboxamide;1,2-difluoro-4-(2-fluorophenyl)benzene?
The canonical SMILES for N-[chloro(difluoro)methyl]-1-methylpyrazole-4-carboxamide;1,2-difluoro-4-(2-fluorophenyl)benzene is Cn1cc(C(=O)NC(F)(F)Cl)cn1.Fc1ccc(-c2ccccc2F)cc1F.
What is the InChIKey of N-[chloro(difluoro)methyl]-1-methylpyrazole-4-carboxamide;1,2-difluoro-4-(2-fluorophenyl)benzene?
The InChIKey is IQWWWDLDWFQVIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F3.C6H6ClF2N3O/c13-10-4-2-1-3-9(10)8-5-6-11(14)12(15)7-8;1-12-3-4(2-10-12)5(13)11-6(7,8)9/h1-7H;2-3H,1H3,(H,11,13).
What are the key properties of N-[chloro(difluoro)methyl]-1-methylpyrazole-4-carboxamide;1,2-difluoro-4-(2-fluorophenyl)benzene?
N-[chloro(difluoro)methyl]-1-methylpyrazole-4-carboxamide;1,2-difluoro-4-(2-fluorophenyl)benzene has a molecular weight of 417.77 g/mol, XLogP of 4.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[chloro(difluoro)methyl]-1-methylpyrazole-4-carboxamide;1,2-difluoro-4-(2-fluorophenyl)benzene is sourced from PubChem (CID 158779533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).