4-chloro-N-(1H-imidazol-2-ylmethyl)-N,1-dimethyl-3-(trifluoromethyl)pyrazole-5-carboxamide

C11H11ClF3N5O — CID 56864147

IUPAC4-chloro-N-(1H-imidazol-2-ylmethyl)-N,1-dimethyl-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCN(Cc1ncc[nH]1)C(=O)c1c(Cl)c(C(F)(F)F)nn1C
InChIInChI=1S/C11H11ClF3N5O/c1-19(5-6-16-3-4-17-6)10(21)8-7(12)9(11(13,14)15)18-20(8)2/h3-4H,5H2,1-2H3,(H,16,17)
InChIKeyDVGNDPNFNWAUGS-UHFFFAOYSA-N
MW321.69 g/mol
LogP2.09
Rot. Bonds3

About 4-chloro-N-(1H-imidazol-2-ylmethyl)-N,1-dimethyl-3-(trifluoromethyl)pyrazole-5-carboxamide

4-chloro-N-(1H-imidazol-2-ylmethyl)-N,1-dimethyl-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 56864147) has the molecular formula C11H11ClF3N5O and a molecular weight of 321.69 g/mol. Its IUPAC name is 4-chloro-N-(1H-imidazol-2-ylmethyl)-N,1-dimethyl-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-chloro-N-(1H-imidazol-2-ylmethyl)-N,1-dimethyl-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID56864147
Molecular FormulaC11H11ClF3N5O
Molecular Weight321.69 g/mol
Exact Mass321.06
IUPAC Name4-chloro-N-(1H-imidazol-2-ylmethyl)-N,1-dimethyl-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCN(Cc1ncc[nH]1)C(=O)c1c(Cl)c(C(F)(F)F)nn1C
InChIInChI=1S/C11H11ClF3N5O/c1-19(5-6-16-3-4-17-6)10(21)8-7(12)9(11(13,14)15)18-20(8)2/h3-4H,5H2,1-2H3,(H,16,17)
InChIKeyDVGNDPNFNWAUGS-UHFFFAOYSA-N
XLogP2.09
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.69
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(1H-imidazol-2-ylmethyl)-N,1-dimethyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 4-chloro-N-(1H-imidazol-2-ylmethyl)-N,1-dimethyl-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 56864147) is 4-chloro-N-(1H-imidazol-2-ylmethyl)-N,1-dimethyl-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 4-chloro-N-(1H-imidazol-2-ylmethyl)-N,1-dimethyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 4-chloro-N-(1H-imidazol-2-ylmethyl)-N,1-dimethyl-3-(trifluoromethyl)pyrazole-5-carboxamide is CN(Cc1ncc[nH]1)C(=O)c1c(Cl)c(C(F)(F)F)nn1C.
What is the InChIKey of 4-chloro-N-(1H-imidazol-2-ylmethyl)-N,1-dimethyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is DVGNDPNFNWAUGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClF3N5O/c1-19(5-6-16-3-4-17-6)10(21)8-7(12)9(11(13,14)15)18-20(8)2/h3-4H,5H2,1-2H3,(H,16,17).
What are the key properties of 4-chloro-N-(1H-imidazol-2-ylmethyl)-N,1-dimethyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
4-chloro-N-(1H-imidazol-2-ylmethyl)-N,1-dimethyl-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 321.69 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(1H-imidazol-2-ylmethyl)-N,1-dimethyl-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 56864147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).