4-bromo-N,1-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]-5-(trifluoromethyl)pyrazole-3-carboxamide

C12H13BrF3N5O — CID 19278230

IUPAC4-bromo-N,1-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]-5-(trifluoromethyl)pyrazole-3-carboxamide
SMILESCN(Cc1cnn(C)c1)C(=O)c1nn(C)c(C(F)(F)F)c1Br
InChIInChI=1S/C12H13BrF3N5O/c1-19(5-7-4-17-20(2)6-7)11(22)9-8(13)10(12(14,15)16)21(3)18-9/h4,6H,5H2,1-3H3
InChIKeyYGZBDAVXKSCBBG-UHFFFAOYSA-N
MW380.17 g/mol
LogP2.21
Rot. Bonds3

About 4-bromo-N,1-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]-5-(trifluoromethyl)pyrazole-3-carboxamide

4-bromo-N,1-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]-5-(trifluoromethyl)pyrazole-3-carboxamide (PubChem CID 19278230) has the molecular formula C12H13BrF3N5O and a molecular weight of 380.17 g/mol. Its IUPAC name is 4-bromo-N,1-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]-5-(trifluoromethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-N,1-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]-5-(trifluoromethyl)pyrazole-3-carboxamide
PubChem CID19278230
Molecular FormulaC12H13BrF3N5O
Molecular Weight380.17 g/mol
Exact Mass379.03
IUPAC Name4-bromo-N,1-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]-5-(trifluoromethyl)pyrazole-3-carboxamide
SMILESCN(Cc1cnn(C)c1)C(=O)c1nn(C)c(C(F)(F)F)c1Br
InChIInChI=1S/C12H13BrF3N5O/c1-19(5-7-4-17-20(2)6-7)11(22)9-8(13)10(12(14,15)16)21(3)18-9/h4,6H,5H2,1-3H3
InChIKeyYGZBDAVXKSCBBG-UHFFFAOYSA-N
XLogP2.21
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.17
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N,1-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]-5-(trifluoromethyl)pyrazole-3-carboxamide?
The IUPAC name of 4-bromo-N,1-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]-5-(trifluoromethyl)pyrazole-3-carboxamide (CID 19278230) is 4-bromo-N,1-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]-5-(trifluoromethyl)pyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-N,1-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]-5-(trifluoromethyl)pyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-N,1-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]-5-(trifluoromethyl)pyrazole-3-carboxamide is CN(Cc1cnn(C)c1)C(=O)c1nn(C)c(C(F)(F)F)c1Br.
What is the InChIKey of 4-bromo-N,1-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]-5-(trifluoromethyl)pyrazole-3-carboxamide?
The InChIKey is YGZBDAVXKSCBBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF3N5O/c1-19(5-7-4-17-20(2)6-7)11(22)9-8(13)10(12(14,15)16)21(3)18-9/h4,6H,5H2,1-3H3.
What are the key properties of 4-bromo-N,1-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]-5-(trifluoromethyl)pyrazole-3-carboxamide?
4-bromo-N,1-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]-5-(trifluoromethyl)pyrazole-3-carboxamide has a molecular weight of 380.17 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N,1-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]-5-(trifluoromethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 19278230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).