N-[4-chloro-3-(dimethylcarbamoyl)phenyl]-1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide

C20H15ClF4N4O2 — CID 112822481

IUPACN-[4-chloro-3-(dimethylcarbamoyl)phenyl]-1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCN(C)C(=O)c1cc(NC(=O)c2cnn(-c3ccccc3F)c2C(F)(F)F)ccc1Cl
InChIInChI=1S/C20H15ClF4N4O2/c1-28(2)19(31)12-9-11(7-8-14(12)21)27-18(30)13-10-26-29(17(13)20(23,24)25)16-6-4-3-5-15(16)22/h3-10H,1-2H3,(H,27,30)
InChIKeyFUYHDWDCOIDELC-UHFFFAOYSA-N
MW454.81 g/mol
LogP4.64
Rot. Bonds4

About N-[4-chloro-3-(dimethylcarbamoyl)phenyl]-1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide

N-[4-chloro-3-(dimethylcarbamoyl)phenyl]-1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 112822481) has the molecular formula C20H15ClF4N4O2 and a molecular weight of 454.81 g/mol. Its IUPAC name is N-[4-chloro-3-(dimethylcarbamoyl)phenyl]-1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-3-(dimethylcarbamoyl)phenyl]-1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID112822481
Molecular FormulaC20H15ClF4N4O2
Molecular Weight454.81 g/mol
Exact Mass454.08
IUPAC NameN-[4-chloro-3-(dimethylcarbamoyl)phenyl]-1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCN(C)C(=O)c1cc(NC(=O)c2cnn(-c3ccccc3F)c2C(F)(F)F)ccc1Cl
InChIInChI=1S/C20H15ClF4N4O2/c1-28(2)19(31)12-9-11(7-8-14(12)21)27-18(30)13-10-26-29(17(13)20(23,24)25)16-6-4-3-5-15(16)22/h3-10H,1-2H3,(H,27,30)
InChIKeyFUYHDWDCOIDELC-UHFFFAOYSA-N
XLogP4.64
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.81
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-chloro-2-fluorophenyl)-1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 39982766
N-(3,4-dichlorophenyl)-1-(2-fluorophenyl)-5-methylpyrazole-4-carboxamide
CID 34735906
N-(3,4-dipropoxyphenyl)-1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 112813782
N-[6-(diethylamino)-3-pyridinyl]-1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 112833718
1-(2-fluorophenyl)-N-[4-(2-methoxyethoxy)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 112821605
methyl 2-chloro-5-[[1-(2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]benzoate
CID 38239464
1-(2-fluorophenyl)-N-[3-(5-methyltetrazol-1-yl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 112822525
1-(2-fluorophenyl)-N-[6-(2-methoxyethoxy)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 112820470
N-[5-(cyclopropanecarbonylamino)-2-methylphenyl]-1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 112832819
N-[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 112821285
1-(2-fluorophenyl)-N-(4-piperidin-1-ylsulfonylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 112813716
1-(2-fluorophenyl)-N-[2-(N-methylanilino)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 112813879

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(dimethylcarbamoyl)phenyl]-1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[4-chloro-3-(dimethylcarbamoyl)phenyl]-1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 112822481) is N-[4-chloro-3-(dimethylcarbamoyl)phenyl]-1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[4-chloro-3-(dimethylcarbamoyl)phenyl]-1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[4-chloro-3-(dimethylcarbamoyl)phenyl]-1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide is CN(C)C(=O)c1cc(NC(=O)c2cnn(-c3ccccc3F)c2C(F)(F)F)ccc1Cl.
What is the InChIKey of N-[4-chloro-3-(dimethylcarbamoyl)phenyl]-1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is FUYHDWDCOIDELC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF4N4O2/c1-28(2)19(31)12-9-11(7-8-14(12)21)27-18(30)13-10-26-29(17(13)20(23,24)25)16-6-4-3-5-15(16)22/h3-10H,1-2H3,(H,27,30).
What are the key properties of N-[4-chloro-3-(dimethylcarbamoyl)phenyl]-1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-[4-chloro-3-(dimethylcarbamoyl)phenyl]-1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 454.81 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(dimethylcarbamoyl)phenyl]-1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 112822481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).