2-(benzotriazol-1-yl)-N-[4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-3-fluorophenyl]acetamide

C21H16F4N6O — CID 52913962

IUPAC2-(benzotriazol-1-yl)-N-[4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-3-fluorophenyl]acetamide
SMILESO=C(Cn1nnc2ccccc21)Nc1ccc(-n2nc(C(F)(F)F)cc2C2CC2)c(F)c1
InChIInChI=1S/C21H16F4N6O/c22-14-9-13(26-20(32)11-30-17-4-2-1-3-15(17)27-29-30)7-8-16(14)31-18(12-5-6-12)10-19(28-31)21(23,24)25/h1-4,7-10,12H,5-6,11H2,(H,26,32)
InChIKeyFCYGSKMUVGDGHQ-UHFFFAOYSA-N
MW444.39 g/mol
LogP4.29
Rot. Bonds5

About 2-(benzotriazol-1-yl)-N-[4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-3-fluorophenyl]acetamide

2-(benzotriazol-1-yl)-N-[4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-3-fluorophenyl]acetamide (PubChem CID 52913962) has the molecular formula C21H16F4N6O and a molecular weight of 444.39 g/mol. Its IUPAC name is 2-(benzotriazol-1-yl)-N-[4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-3-fluorophenyl]acetamide.

Molecular Properties

Compound Name2-(benzotriazol-1-yl)-N-[4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-3-fluorophenyl]acetamide
PubChem CID52913962
Molecular FormulaC21H16F4N6O
Molecular Weight444.39 g/mol
Exact Mass444.13
IUPAC Name2-(benzotriazol-1-yl)-N-[4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-3-fluorophenyl]acetamide
SMILESO=C(Cn1nnc2ccccc21)Nc1ccc(-n2nc(C(F)(F)F)cc2C2CC2)c(F)c1
InChIInChI=1S/C21H16F4N6O/c22-14-9-13(26-20(32)11-30-17-4-2-1-3-15(17)27-29-30)7-8-16(14)31-18(12-5-6-12)10-19(28-31)21(23,24)25/h1-4,7-10,12H,5-6,11H2,(H,26,32)
InChIKeyFCYGSKMUVGDGHQ-UHFFFAOYSA-N
XLogP4.29
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.39
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-1-yl)-N-[4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-3-fluorophenyl]acetamide?
The IUPAC name of 2-(benzotriazol-1-yl)-N-[4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-3-fluorophenyl]acetamide (CID 52913962) is 2-(benzotriazol-1-yl)-N-[4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-3-fluorophenyl]acetamide.
What is the SMILES notation for 2-(benzotriazol-1-yl)-N-[4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-3-fluorophenyl]acetamide?
The canonical SMILES for 2-(benzotriazol-1-yl)-N-[4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-3-fluorophenyl]acetamide is O=C(Cn1nnc2ccccc21)Nc1ccc(-n2nc(C(F)(F)F)cc2C2CC2)c(F)c1.
What is the InChIKey of 2-(benzotriazol-1-yl)-N-[4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-3-fluorophenyl]acetamide?
The InChIKey is FCYGSKMUVGDGHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F4N6O/c22-14-9-13(26-20(32)11-30-17-4-2-1-3-15(17)27-29-30)7-8-16(14)31-18(12-5-6-12)10-19(28-31)21(23,24)25/h1-4,7-10,12H,5-6,11H2,(H,26,32).
What are the key properties of 2-(benzotriazol-1-yl)-N-[4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-3-fluorophenyl]acetamide?
2-(benzotriazol-1-yl)-N-[4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-3-fluorophenyl]acetamide has a molecular weight of 444.39 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-1-yl)-N-[4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-3-fluorophenyl]acetamide is sourced from PubChem (CID 52913962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).