N-[(2S)-3,3-dimethylbutan-2-yl]-1-propan-2-yl-5-(trifluoromethyl)pyrazole-4-carboxamide

C14H22F3N3O — CID 97329619

IUPACN-[(2S)-3,3-dimethylbutan-2-yl]-1-propan-2-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCC(C)n1ncc(C(=O)N[C@@H](C)C(C)(C)C)c1C(F)(F)F
InChIInChI=1S/C14H22F3N3O/c1-8(2)20-11(14(15,16)17)10(7-18-20)12(21)19-9(3)13(4,5)6/h7-9H,1-6H3,(H,19,21)/t9-/m0/s1
InChIKeyVKNMLODYCUZWTN-VIFPVBQESA-N
MW305.34 g/mol
LogP3.65
Rot. Bonds3

About N-[(2S)-3,3-dimethylbutan-2-yl]-1-propan-2-yl-5-(trifluoromethyl)pyrazole-4-carboxamide

N-[(2S)-3,3-dimethylbutan-2-yl]-1-propan-2-yl-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 97329619) has the molecular formula C14H22F3N3O and a molecular weight of 305.34 g/mol. Its IUPAC name is N-[(2S)-3,3-dimethylbutan-2-yl]-1-propan-2-yl-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3,3-dimethylbutan-2-yl]-1-propan-2-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID97329619
Molecular FormulaC14H22F3N3O
Molecular Weight305.34 g/mol
Exact Mass305.17
IUPAC NameN-[(2S)-3,3-dimethylbutan-2-yl]-1-propan-2-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCC(C)n1ncc(C(=O)N[C@@H](C)C(C)(C)C)c1C(F)(F)F
InChIInChI=1S/C14H22F3N3O/c1-8(2)20-11(14(15,16)17)10(7-18-20)12(21)19-9(3)13(4,5)6/h7-9H,1-6H3,(H,19,21)/t9-/m0/s1
InChIKeyVKNMLODYCUZWTN-VIFPVBQESA-N
XLogP3.65
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.34
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3,3-dimethylbutan-2-yl]-1-propan-2-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[(2S)-3,3-dimethylbutan-2-yl]-1-propan-2-yl-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 97329619) is N-[(2S)-3,3-dimethylbutan-2-yl]-1-propan-2-yl-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[(2S)-3,3-dimethylbutan-2-yl]-1-propan-2-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[(2S)-3,3-dimethylbutan-2-yl]-1-propan-2-yl-5-(trifluoromethyl)pyrazole-4-carboxamide is CC(C)n1ncc(C(=O)N[C@@H](C)C(C)(C)C)c1C(F)(F)F.
What is the InChIKey of N-[(2S)-3,3-dimethylbutan-2-yl]-1-propan-2-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is VKNMLODYCUZWTN-VIFPVBQESA-N. The full InChI is InChI=1S/C14H22F3N3O/c1-8(2)20-11(14(15,16)17)10(7-18-20)12(21)19-9(3)13(4,5)6/h7-9H,1-6H3,(H,19,21)/t9-/m0/s1.
What are the key properties of N-[(2S)-3,3-dimethylbutan-2-yl]-1-propan-2-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-[(2S)-3,3-dimethylbutan-2-yl]-1-propan-2-yl-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 305.34 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3,3-dimethylbutan-2-yl]-1-propan-2-yl-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 97329619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).