3-methyl-N-[5-methyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]butanamide

C16H18F3N3O — CID 42686503

IUPAC3-methyl-N-[5-methyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]butanamide
SMILESCc1[nH]nc(-c2ccc(C(F)(F)F)cc2)c1NC(=O)CC(C)C
InChIInChI=1S/C16H18F3N3O/c1-9(2)8-13(23)20-14-10(3)21-22-15(14)11-4-6-12(7-5-11)16(17,18)19/h4-7,9H,8H2,1-3H3,(H,20,23)(H,21,22)
InChIKeyKJCOCUCPVIVAKU-UHFFFAOYSA-N
MW325.33 g/mol
LogP4.39
Rot. Bonds4

About 3-methyl-N-[5-methyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]butanamide

3-methyl-N-[5-methyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]butanamide (PubChem CID 42686503) has the molecular formula C16H18F3N3O and a molecular weight of 325.33 g/mol. Its IUPAC name is 3-methyl-N-[5-methyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]butanamide.

Molecular Properties

Compound Name3-methyl-N-[5-methyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]butanamide
PubChem CID42686503
Molecular FormulaC16H18F3N3O
Molecular Weight325.33 g/mol
Exact Mass325.14
IUPAC Name3-methyl-N-[5-methyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]butanamide
SMILESCc1[nH]nc(-c2ccc(C(F)(F)F)cc2)c1NC(=O)CC(C)C
InChIInChI=1S/C16H18F3N3O/c1-9(2)8-13(23)20-14-10(3)21-22-15(14)11-4-6-12(7-5-11)16(17,18)19/h4-7,9H,8H2,1-3H3,(H,20,23)(H,21,22)
InChIKeyKJCOCUCPVIVAKU-UHFFFAOYSA-N
XLogP4.39
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.33
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[5-methyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]butanamide?
The IUPAC name of 3-methyl-N-[5-methyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]butanamide (CID 42686503) is 3-methyl-N-[5-methyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]butanamide.
What is the SMILES notation for 3-methyl-N-[5-methyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]butanamide?
The canonical SMILES for 3-methyl-N-[5-methyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]butanamide is Cc1[nH]nc(-c2ccc(C(F)(F)F)cc2)c1NC(=O)CC(C)C.
What is the InChIKey of 3-methyl-N-[5-methyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]butanamide?
The InChIKey is KJCOCUCPVIVAKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N3O/c1-9(2)8-13(23)20-14-10(3)21-22-15(14)11-4-6-12(7-5-11)16(17,18)19/h4-7,9H,8H2,1-3H3,(H,20,23)(H,21,22).
What are the key properties of 3-methyl-N-[5-methyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]butanamide?
3-methyl-N-[5-methyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]butanamide has a molecular weight of 325.33 g/mol, XLogP of 4.39, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[5-methyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]butanamide is sourced from PubChem (CID 42686503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).