N-(1,3-benzodioxol-5-yl)-5-[(4-fluorophenyl)methyl]-1H-pyrazole-3-carboxamide

C18H14FN3O3 — CID 155753658

IUPACN-(1,3-benzodioxol-5-yl)-5-[(4-fluorophenyl)methyl]-1H-pyrazole-3-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)c1cc(Cc2ccc(F)cc2)[nH]n1
InChIInChI=1S/C18H14FN3O3/c19-12-3-1-11(2-4-12)7-14-8-15(22-21-14)18(23)20-13-5-6-16-17(9-13)25-10-24-16/h1-6,8-9H,7,10H2,(H,20,23)(H,21,22)
InChIKeyOJFUSCXWLVUZMD-UHFFFAOYSA-N
MW339.33 g/mol
LogP3.12
Rot. Bonds4

About N-(1,3-benzodioxol-5-yl)-5-[(4-fluorophenyl)methyl]-1H-pyrazole-3-carboxamide

N-(1,3-benzodioxol-5-yl)-5-[(4-fluorophenyl)methyl]-1H-pyrazole-3-carboxamide (PubChem CID 155753658) has the molecular formula C18H14FN3O3 and a molecular weight of 339.33 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-5-[(4-fluorophenyl)methyl]-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-5-[(4-fluorophenyl)methyl]-1H-pyrazole-3-carboxamide
PubChem CID155753658
Molecular FormulaC18H14FN3O3
Molecular Weight339.33 g/mol
Exact Mass339.10
IUPAC NameN-(1,3-benzodioxol-5-yl)-5-[(4-fluorophenyl)methyl]-1H-pyrazole-3-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)c1cc(Cc2ccc(F)cc2)[nH]n1
InChIInChI=1S/C18H14FN3O3/c19-12-3-1-11(2-4-12)7-14-8-15(22-21-14)18(23)20-13-5-6-16-17(9-13)25-10-24-16/h1-6,8-9H,7,10H2,(H,20,23)(H,21,22)
InChIKeyOJFUSCXWLVUZMD-UHFFFAOYSA-N
XLogP3.12
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.33
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-5-[(4-fluorophenyl)methyl]-1H-pyrazole-3-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-5-[(4-fluorophenyl)methyl]-1H-pyrazole-3-carboxamide (CID 155753658) is N-(1,3-benzodioxol-5-yl)-5-[(4-fluorophenyl)methyl]-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-5-[(4-fluorophenyl)methyl]-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-5-[(4-fluorophenyl)methyl]-1H-pyrazole-3-carboxamide is O=C(Nc1ccc2c(c1)OCO2)c1cc(Cc2ccc(F)cc2)[nH]n1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-5-[(4-fluorophenyl)methyl]-1H-pyrazole-3-carboxamide?
The InChIKey is OJFUSCXWLVUZMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN3O3/c19-12-3-1-11(2-4-12)7-14-8-15(22-21-14)18(23)20-13-5-6-16-17(9-13)25-10-24-16/h1-6,8-9H,7,10H2,(H,20,23)(H,21,22).
What are the key properties of N-(1,3-benzodioxol-5-yl)-5-[(4-fluorophenyl)methyl]-1H-pyrazole-3-carboxamide?
N-(1,3-benzodioxol-5-yl)-5-[(4-fluorophenyl)methyl]-1H-pyrazole-3-carboxamide has a molecular weight of 339.33 g/mol, XLogP of 3.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-5-[(4-fluorophenyl)methyl]-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 155753658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).