N-(1,3-benzodioxol-5-ylmethyl)-1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide

C19H13ClF3N3O3 — CID 57458632

IUPACN-(1,3-benzodioxol-5-ylmethyl)-1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1cc(C(F)(F)F)nn1-c1ccccc1Cl
InChIInChI=1S/C19H13ClF3N3O3/c20-12-3-1-2-4-13(12)26-14(8-17(25-26)19(21,22)23)18(27)24-9-11-5-6-15-16(7-11)29-10-28-15/h1-8H,9-10H2,(H,24,27)
InChIKeyYXALCRZOKNECAP-UHFFFAOYSA-N
MW423.78 g/mol
LogP4.20
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylmethyl)-1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 57458632) has the molecular formula C19H13ClF3N3O3 and a molecular weight of 423.78 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID57458632
Molecular FormulaC19H13ClF3N3O3
Molecular Weight423.78 g/mol
Exact Mass423.06
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1cc(C(F)(F)F)nn1-c1ccccc1Cl
InChIInChI=1S/C19H13ClF3N3O3/c20-12-3-1-2-4-13(12)26-14(8-17(25-26)19(21,22)23)18(27)24-9-11-5-6-15-16(7-11)29-10-28-15/h1-8H,9-10H2,(H,24,27)
InChIKeyYXALCRZOKNECAP-UHFFFAOYSA-N
XLogP4.20
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.78
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 57458632) is N-(1,3-benzodioxol-5-ylmethyl)-1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide is O=C(NCc1ccc2c(c1)OCO2)c1cc(C(F)(F)F)nn1-c1ccccc1Cl.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is YXALCRZOKNECAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF3N3O3/c20-12-3-1-2-4-13(12)26-14(8-17(25-26)19(21,22)23)18(27)24-9-11-5-6-15-16(7-11)29-10-28-15/h1-8H,9-10H2,(H,24,27).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 423.78 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 57458632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).