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

C21H17F3N6O — CID 52913620

IUPAC2-(benzotriazol-1-yl)-N-[4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]acetamide
SMILESO=C(Cn1nnc2ccccc21)Nc1ccc(-n2nc(C(F)(F)F)cc2C2CC2)cc1
InChIInChI=1S/C21H17F3N6O/c22-21(23,24)19-11-18(13-5-6-13)30(27-19)15-9-7-14(8-10-15)25-20(31)12-29-17-4-2-1-3-16(17)26-28-29/h1-4,7-11,13H,5-6,12H2,(H,25,31)
InChIKeyAPTPBHDTLDJGDO-UHFFFAOYSA-N
MW426.40 g/mol
LogP4.15
Rot. Bonds5

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

2-(benzotriazol-1-yl)-N-[4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]acetamide (PubChem CID 52913620) has the molecular formula C21H17F3N6O and a molecular weight of 426.40 g/mol. Its IUPAC name is 2-(benzotriazol-1-yl)-N-[4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]acetamide.

Molecular Properties

Compound Name2-(benzotriazol-1-yl)-N-[4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]acetamide
PubChem CID52913620
Molecular FormulaC21H17F3N6O
Molecular Weight426.40 g/mol
Exact Mass426.14
IUPAC Name2-(benzotriazol-1-yl)-N-[4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]acetamide
SMILESO=C(Cn1nnc2ccccc21)Nc1ccc(-n2nc(C(F)(F)F)cc2C2CC2)cc1
InChIInChI=1S/C21H17F3N6O/c22-21(23,24)19-11-18(13-5-6-13)30(27-19)15-9-7-14(8-10-15)25-20(31)12-29-17-4-2-1-3-16(17)26-28-29/h1-4,7-11,13H,5-6,12H2,(H,25,31)
InChIKeyAPTPBHDTLDJGDO-UHFFFAOYSA-N
XLogP4.15
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.40
LogP ≤ 54.15
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]phenyl]acetamide?
The IUPAC name of 2-(benzotriazol-1-yl)-N-[4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]acetamide (CID 52913620) is 2-(benzotriazol-1-yl)-N-[4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]acetamide.
What is the SMILES notation for 2-(benzotriazol-1-yl)-N-[4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]acetamide?
The canonical SMILES for 2-(benzotriazol-1-yl)-N-[4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]acetamide is O=C(Cn1nnc2ccccc21)Nc1ccc(-n2nc(C(F)(F)F)cc2C2CC2)cc1.
What is the InChIKey of 2-(benzotriazol-1-yl)-N-[4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]acetamide?
The InChIKey is APTPBHDTLDJGDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N6O/c22-21(23,24)19-11-18(13-5-6-13)30(27-19)15-9-7-14(8-10-15)25-20(31)12-29-17-4-2-1-3-16(17)26-28-29/h1-4,7-11,13H,5-6,12H2,(H,25,31).
What are the key properties of 2-(benzotriazol-1-yl)-N-[4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]acetamide?
2-(benzotriazol-1-yl)-N-[4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]acetamide has a molecular weight of 426.40 g/mol, XLogP of 4.15, 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]phenyl]acetamide is sourced from PubChem (CID 52913620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).