N-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-1-(3-fluorophenyl)pyrazole-3-carboxamide

C20H18FN3O3 — CID 71880555

IUPACN-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-1-(3-fluorophenyl)pyrazole-3-carboxamide
SMILESCC(C)(NC(=O)c1ccn(-c2cccc(F)c2)n1)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H18FN3O3/c1-20(2,13-6-7-17-18(10-13)27-12-26-17)22-19(25)16-8-9-24(23-16)15-5-3-4-14(21)11-15/h3-11H,12H2,1-2H3,(H,22,25)
InChIKeyVAJWCJDXGQXQJN-UHFFFAOYSA-N
MW367.38 g/mol
LogP3.41
Rot. Bonds4

About N-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-1-(3-fluorophenyl)pyrazole-3-carboxamide

N-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-1-(3-fluorophenyl)pyrazole-3-carboxamide (PubChem CID 71880555) has the molecular formula C20H18FN3O3 and a molecular weight of 367.38 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-1-(3-fluorophenyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-1-(3-fluorophenyl)pyrazole-3-carboxamide
PubChem CID71880555
Molecular FormulaC20H18FN3O3
Molecular Weight367.38 g/mol
Exact Mass367.13
IUPAC NameN-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-1-(3-fluorophenyl)pyrazole-3-carboxamide
SMILESCC(C)(NC(=O)c1ccn(-c2cccc(F)c2)n1)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H18FN3O3/c1-20(2,13-6-7-17-18(10-13)27-12-26-17)22-19(25)16-8-9-24(23-16)15-5-3-4-14(21)11-15/h3-11H,12H2,1-2H3,(H,22,25)
InChIKeyVAJWCJDXGQXQJN-UHFFFAOYSA-N
XLogP3.41
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.38
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-1-(3-fluorophenyl)pyrazole-3-carboxamide?
The IUPAC name of N-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-1-(3-fluorophenyl)pyrazole-3-carboxamide (CID 71880555) is N-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-1-(3-fluorophenyl)pyrazole-3-carboxamide.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-1-(3-fluorophenyl)pyrazole-3-carboxamide?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-1-(3-fluorophenyl)pyrazole-3-carboxamide is CC(C)(NC(=O)c1ccn(-c2cccc(F)c2)n1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-1-(3-fluorophenyl)pyrazole-3-carboxamide?
The InChIKey is VAJWCJDXGQXQJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O3/c1-20(2,13-6-7-17-18(10-13)27-12-26-17)22-19(25)16-8-9-24(23-16)15-5-3-4-14(21)11-15/h3-11H,12H2,1-2H3,(H,22,25).
What are the key properties of N-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-1-(3-fluorophenyl)pyrazole-3-carboxamide?
N-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-1-(3-fluorophenyl)pyrazole-3-carboxamide has a molecular weight of 367.38 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-1-(3-fluorophenyl)pyrazole-3-carboxamide is sourced from PubChem (CID 71880555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).