N-(3-chloro-4-fluorophenyl)-3-(dimethylaminomethylideneamino)-1-methylpyrazole-4-carboxamide

C14H15ClFN5O — CID 2799644

IUPACN-(3-chloro-4-fluorophenyl)-3-(dimethylaminomethylideneamino)-1-methylpyrazole-4-carboxamide
SMILESCN(C)/C=N/c1nn(C)cc1C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C14H15ClFN5O/c1-20(2)8-17-13-10(7-21(3)19-13)14(22)18-9-4-5-12(16)11(15)6-9/h4-8H,1-3H3,(H,18,22)/b17-8+
InChIKeyURUZVDCLZMVLGV-CAOOACKPSA-N
MW323.76 g/mol
LogP2.69
Rot. Bonds4

About N-(3-chloro-4-fluorophenyl)-3-(dimethylaminomethylideneamino)-1-methylpyrazole-4-carboxamide

N-(3-chloro-4-fluorophenyl)-3-(dimethylaminomethylideneamino)-1-methylpyrazole-4-carboxamide (PubChem CID 2799644) has the molecular formula C14H15ClFN5O and a molecular weight of 323.76 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-3-(dimethylaminomethylideneamino)-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-3-(dimethylaminomethylideneamino)-1-methylpyrazole-4-carboxamide
PubChem CID2799644
Molecular FormulaC14H15ClFN5O
Molecular Weight323.76 g/mol
Exact Mass323.09
IUPAC NameN-(3-chloro-4-fluorophenyl)-3-(dimethylaminomethylideneamino)-1-methylpyrazole-4-carboxamide
SMILESCN(C)/C=N/c1nn(C)cc1C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C14H15ClFN5O/c1-20(2)8-17-13-10(7-21(3)19-13)14(22)18-9-4-5-12(16)11(15)6-9/h4-8H,1-3H3,(H,18,22)/b17-8+
InChIKeyURUZVDCLZMVLGV-CAOOACKPSA-N
XLogP2.69
TPSA62.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.76
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-((1-(3-Chlorophenyl)-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl)thio)propanamide
CID 135398509
Bay 73-6691
CID 135541419
5-amino-1-(3-chlorophenyl)-1H-pyrazole-4-carboxamide
CID 2578228
BAY 73-6691 racemate
CID 135495130
N-(3,4-dichlorophenyl)-1-methyl-1H-pyrazole-4-carboxamide
CID 1225407
1-(2-Chlorophenyl)-1,5-dihydro-6-((2S)-3,3,3-trifluoro-2-methylpropyl)-4H-pyrazolo(3,4-d)pyrimidin-4-one
CID 135566505
N-(4-chlorophenyl)-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 1490704
N-(3-fluorophenyl)-1-methyl-1H-pyrazole-4-carboxamide
CID 831887
N-(3-chlorophenyl)-1-ethyl-5-methyl-4-pyrazolecarboxamide
CID 832064
6-[(3-Fluoroanilino)methyl]-1-methyl-5-phenylpyrazolo[5,4-d]pyrimidin-4-one
CID 132260168
N-(2,4-dichlorophenyl)-1-ethyl-1H-pyrazole-4-carboxamide
CID 832071
1-(4-chlorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-ol
CID 135465285

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-3-(dimethylaminomethylideneamino)-1-methylpyrazole-4-carboxamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-3-(dimethylaminomethylideneamino)-1-methylpyrazole-4-carboxamide (CID 2799644) is N-(3-chloro-4-fluorophenyl)-3-(dimethylaminomethylideneamino)-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-3-(dimethylaminomethylideneamino)-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-3-(dimethylaminomethylideneamino)-1-methylpyrazole-4-carboxamide is CN(C)/C=N/c1nn(C)cc1C(=O)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-3-(dimethylaminomethylideneamino)-1-methylpyrazole-4-carboxamide?
The InChIKey is URUZVDCLZMVLGV-CAOOACKPSA-N. The full InChI is InChI=1S/C14H15ClFN5O/c1-20(2)8-17-13-10(7-21(3)19-13)14(22)18-9-4-5-12(16)11(15)6-9/h4-8H,1-3H3,(H,18,22)/b17-8+.
What are the key properties of N-(3-chloro-4-fluorophenyl)-3-(dimethylaminomethylideneamino)-1-methylpyrazole-4-carboxamide?
N-(3-chloro-4-fluorophenyl)-3-(dimethylaminomethylideneamino)-1-methylpyrazole-4-carboxamide has a molecular weight of 323.76 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-3-(dimethylaminomethylideneamino)-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 2799644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).