N-(3-methylbutyl)-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazole-4-carboxamide

C14H16F3N5O — CID 59580051

IUPACN-(3-methylbutyl)-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCC(C)CCNC(=O)c1cn(-c2ncccn2)nc1C(F)(F)F
InChIInChI=1S/C14H16F3N5O/c1-9(2)4-7-18-12(23)10-8-22(13-19-5-3-6-20-13)21-11(10)14(15,16)17/h3,5-6,8-9H,4,7H2,1-2H3,(H,18,23)
InChIKeyQDHQOHJRJBQQSC-UHFFFAOYSA-N
MW327.31 g/mol
LogP2.46
Rot. Bonds5

About N-(3-methylbutyl)-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazole-4-carboxamide

N-(3-methylbutyl)-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 59580051) has the molecular formula C14H16F3N5O and a molecular weight of 327.31 g/mol. Its IUPAC name is N-(3-methylbutyl)-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(3-methylbutyl)-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID59580051
Molecular FormulaC14H16F3N5O
Molecular Weight327.31 g/mol
Exact Mass327.13
IUPAC NameN-(3-methylbutyl)-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCC(C)CCNC(=O)c1cn(-c2ncccn2)nc1C(F)(F)F
InChIInChI=1S/C14H16F3N5O/c1-9(2)4-7-18-12(23)10-8-22(13-19-5-3-6-20-13)21-11(10)14(15,16)17/h3,5-6,8-9H,4,7H2,1-2H3,(H,18,23)
InChIKeyQDHQOHJRJBQQSC-UHFFFAOYSA-N
XLogP2.46
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.31
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutyl)-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-(3-methylbutyl)-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazole-4-carboxamide (CID 59580051) is N-(3-methylbutyl)-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-(3-methylbutyl)-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-(3-methylbutyl)-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazole-4-carboxamide is CC(C)CCNC(=O)c1cn(-c2ncccn2)nc1C(F)(F)F.
What is the InChIKey of N-(3-methylbutyl)-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is QDHQOHJRJBQQSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N5O/c1-9(2)4-7-18-12(23)10-8-22(13-19-5-3-6-20-13)21-11(10)14(15,16)17/h3,5-6,8-9H,4,7H2,1-2H3,(H,18,23).
What are the key properties of N-(3-methylbutyl)-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazole-4-carboxamide?
N-(3-methylbutyl)-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 327.31 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutyl)-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 59580051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).