N-(1,3-benzodioxol-5-ylmethyl)-1-(4-fluorophenyl)-5-methylpyrazole-4-carboxamide

C19H16FN3O3 — CID 2813247

IUPACN-(1,3-benzodioxol-5-ylmethyl)-1-(4-fluorophenyl)-5-methylpyrazole-4-carboxamide
SMILESCc1c(C(=O)NCc2ccc3c(c2)OCO3)cnn1-c1ccc(F)cc1
InChIInChI=1S/C19H16FN3O3/c1-12-16(10-22-23(12)15-5-3-14(20)4-6-15)19(24)21-9-13-2-7-17-18(8-13)26-11-25-17/h2-8,10H,9,11H2,1H3,(H,21,24)
InChIKeyBYVPWZLZPOKXKG-UHFFFAOYSA-N
MW353.35 g/mol
LogP2.98
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylmethyl)-1-(4-fluorophenyl)-5-methylpyrazole-4-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-1-(4-fluorophenyl)-5-methylpyrazole-4-carboxamide (PubChem CID 2813247) has the molecular formula C19H16FN3O3 and a molecular weight of 353.35 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-1-(4-fluorophenyl)-5-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-1-(4-fluorophenyl)-5-methylpyrazole-4-carboxamide
PubChem CID2813247
Molecular FormulaC19H16FN3O3
Molecular Weight353.35 g/mol
Exact Mass353.12
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-1-(4-fluorophenyl)-5-methylpyrazole-4-carboxamide
SMILESCc1c(C(=O)NCc2ccc3c(c2)OCO3)cnn1-c1ccc(F)cc1
InChIInChI=1S/C19H16FN3O3/c1-12-16(10-22-23(12)15-5-3-14(20)4-6-15)19(24)21-9-13-2-7-17-18(8-13)26-11-25-17/h2-8,10H,9,11H2,1H3,(H,21,24)
InChIKeyBYVPWZLZPOKXKG-UHFFFAOYSA-N
XLogP2.98
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.35
LogP ≤ 52.98
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-(4-fluorophenyl)-5-methylpyrazole-4-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-(4-fluorophenyl)-5-methylpyrazole-4-carboxamide (CID 2813247) is N-(1,3-benzodioxol-5-ylmethyl)-1-(4-fluorophenyl)-5-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-1-(4-fluorophenyl)-5-methylpyrazole-4-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-1-(4-fluorophenyl)-5-methylpyrazole-4-carboxamide is Cc1c(C(=O)NCc2ccc3c(c2)OCO3)cnn1-c1ccc(F)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-1-(4-fluorophenyl)-5-methylpyrazole-4-carboxamide?
The InChIKey is BYVPWZLZPOKXKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN3O3/c1-12-16(10-22-23(12)15-5-3-14(20)4-6-15)19(24)21-9-13-2-7-17-18(8-13)26-11-25-17/h2-8,10H,9,11H2,1H3,(H,21,24).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-1-(4-fluorophenyl)-5-methylpyrazole-4-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-fluorophenyl)-5-methylpyrazole-4-carboxamide has a molecular weight of 353.35 g/mol, XLogP of 2.98, 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-(4-fluorophenyl)-5-methylpyrazole-4-carboxamide is sourced from PubChem (CID 2813247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).