1-ethyl-3-methyl-N-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]pyrazole-4-carboxamide

C14H16F3N5O — CID 50957701

IUPAC1-ethyl-3-methyl-N-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]pyrazole-4-carboxamide
SMILESCCn1cc(C(=O)NCc2nc(C)cc(C(F)(F)F)n2)c(C)n1
InChIInChI=1S/C14H16F3N5O/c1-4-22-7-10(9(3)21-22)13(23)18-6-12-19-8(2)5-11(20-12)14(15,16)17/h5,7H,4,6H2,1-3H3,(H,18,23)
InChIKeyYSERFMIFPVVQAM-UHFFFAOYSA-N
MW327.31 g/mol
LogP2.26
Rot. Bonds4

About 1-ethyl-3-methyl-N-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]pyrazole-4-carboxamide

1-ethyl-3-methyl-N-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]pyrazole-4-carboxamide (PubChem CID 50957701) has the molecular formula C14H16F3N5O and a molecular weight of 327.31 g/mol. Its IUPAC name is 1-ethyl-3-methyl-N-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-ethyl-3-methyl-N-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]pyrazole-4-carboxamide
PubChem CID50957701
Molecular FormulaC14H16F3N5O
Molecular Weight327.31 g/mol
Exact Mass327.13
IUPAC Name1-ethyl-3-methyl-N-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]pyrazole-4-carboxamide
SMILESCCn1cc(C(=O)NCc2nc(C)cc(C(F)(F)F)n2)c(C)n1
InChIInChI=1S/C14H16F3N5O/c1-4-22-7-10(9(3)21-22)13(23)18-6-12-19-8(2)5-11(20-12)14(15,16)17/h5,7H,4,6H2,1-3H3,(H,18,23)
InChIKeyYSERFMIFPVVQAM-UHFFFAOYSA-N
XLogP2.26
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.31
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-methyl-N-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]pyrazole-4-carboxamide?
The IUPAC name of 1-ethyl-3-methyl-N-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]pyrazole-4-carboxamide (CID 50957701) is 1-ethyl-3-methyl-N-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-ethyl-3-methyl-N-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]pyrazole-4-carboxamide?
The canonical SMILES for 1-ethyl-3-methyl-N-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]pyrazole-4-carboxamide is CCn1cc(C(=O)NCc2nc(C)cc(C(F)(F)F)n2)c(C)n1.
What is the InChIKey of 1-ethyl-3-methyl-N-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]pyrazole-4-carboxamide?
The InChIKey is YSERFMIFPVVQAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N5O/c1-4-22-7-10(9(3)21-22)13(23)18-6-12-19-8(2)5-11(20-12)14(15,16)17/h5,7H,4,6H2,1-3H3,(H,18,23).
What are the key properties of 1-ethyl-3-methyl-N-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]pyrazole-4-carboxamide?
1-ethyl-3-methyl-N-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]pyrazole-4-carboxamide has a molecular weight of 327.31 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-methyl-N-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 50957701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).