2-(4-butyltriazol-1-yl)-N-[3-phenyl-5-(trifluoromethyl)-1H-pyrazol-4-yl]acetamide

C18H19F3N6O — CID 122182984

IUPAC2-(4-butyltriazol-1-yl)-N-[3-phenyl-5-(trifluoromethyl)-1H-pyrazol-4-yl]acetamide
SMILESCCCCc1cn(CC(=O)Nc2c(-c3ccccc3)n[nH]c2C(F)(F)F)nn1
InChIInChI=1S/C18H19F3N6O/c1-2-3-9-13-10-27(26-23-13)11-14(28)22-16-15(12-7-5-4-6-8-12)24-25-17(16)18(19,20)21/h4-8,10H,2-3,9,11H2,1H3,(H,22,28)(H,24,25)
InChIKeyKBUUZUNVEBMQFR-UHFFFAOYSA-N
MW392.39 g/mol
LogP3.67
Rot. Bonds7

About 2-(4-butyltriazol-1-yl)-N-[3-phenyl-5-(trifluoromethyl)-1H-pyrazol-4-yl]acetamide

2-(4-butyltriazol-1-yl)-N-[3-phenyl-5-(trifluoromethyl)-1H-pyrazol-4-yl]acetamide (PubChem CID 122182984) has the molecular formula C18H19F3N6O and a molecular weight of 392.39 g/mol. Its IUPAC name is 2-(4-butyltriazol-1-yl)-N-[3-phenyl-5-(trifluoromethyl)-1H-pyrazol-4-yl]acetamide.

Molecular Properties

Compound Name2-(4-butyltriazol-1-yl)-N-[3-phenyl-5-(trifluoromethyl)-1H-pyrazol-4-yl]acetamide
PubChem CID122182984
Molecular FormulaC18H19F3N6O
Molecular Weight392.39 g/mol
Exact Mass392.16
IUPAC Name2-(4-butyltriazol-1-yl)-N-[3-phenyl-5-(trifluoromethyl)-1H-pyrazol-4-yl]acetamide
SMILESCCCCc1cn(CC(=O)Nc2c(-c3ccccc3)n[nH]c2C(F)(F)F)nn1
InChIInChI=1S/C18H19F3N6O/c1-2-3-9-13-10-27(26-23-13)11-14(28)22-16-15(12-7-5-4-6-8-12)24-25-17(16)18(19,20)21/h4-8,10H,2-3,9,11H2,1H3,(H,22,28)(H,24,25)
InChIKeyKBUUZUNVEBMQFR-UHFFFAOYSA-N
XLogP3.67
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.39
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-butyltriazol-1-yl)-N-[3-phenyl-5-(trifluoromethyl)-1H-pyrazol-4-yl]acetamide?
The IUPAC name of 2-(4-butyltriazol-1-yl)-N-[3-phenyl-5-(trifluoromethyl)-1H-pyrazol-4-yl]acetamide (CID 122182984) is 2-(4-butyltriazol-1-yl)-N-[3-phenyl-5-(trifluoromethyl)-1H-pyrazol-4-yl]acetamide.
What is the SMILES notation for 2-(4-butyltriazol-1-yl)-N-[3-phenyl-5-(trifluoromethyl)-1H-pyrazol-4-yl]acetamide?
The canonical SMILES for 2-(4-butyltriazol-1-yl)-N-[3-phenyl-5-(trifluoromethyl)-1H-pyrazol-4-yl]acetamide is CCCCc1cn(CC(=O)Nc2c(-c3ccccc3)n[nH]c2C(F)(F)F)nn1.
What is the InChIKey of 2-(4-butyltriazol-1-yl)-N-[3-phenyl-5-(trifluoromethyl)-1H-pyrazol-4-yl]acetamide?
The InChIKey is KBUUZUNVEBMQFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N6O/c1-2-3-9-13-10-27(26-23-13)11-14(28)22-16-15(12-7-5-4-6-8-12)24-25-17(16)18(19,20)21/h4-8,10H,2-3,9,11H2,1H3,(H,22,28)(H,24,25).
What are the key properties of 2-(4-butyltriazol-1-yl)-N-[3-phenyl-5-(trifluoromethyl)-1H-pyrazol-4-yl]acetamide?
2-(4-butyltriazol-1-yl)-N-[3-phenyl-5-(trifluoromethyl)-1H-pyrazol-4-yl]acetamide has a molecular weight of 392.39 g/mol, XLogP of 3.67, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butyltriazol-1-yl)-N-[3-phenyl-5-(trifluoromethyl)-1H-pyrazol-4-yl]acetamide is sourced from PubChem (CID 122182984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).