N-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-phenylpyrazole-3-carboxamide

C19H17N3O3 — CID 5214851

IUPACN-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-phenylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)NCc2ccc3c(c2)OCO3)n(-c2ccccc2)n1
InChIInChI=1S/C19H17N3O3/c1-13-9-16(22(21-13)15-5-3-2-4-6-15)19(23)20-11-14-7-8-17-18(10-14)25-12-24-17/h2-10H,11-12H2,1H3,(H,20,23)
InChIKeyRVFICWWRTWBNJQ-UHFFFAOYSA-N
MW335.36 g/mol
LogP2.84
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-phenylpyrazole-3-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-phenylpyrazole-3-carboxamide (PubChem CID 5214851) has the molecular formula C19H17N3O3 and a molecular weight of 335.36 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-phenylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-phenylpyrazole-3-carboxamide
PubChem CID5214851
Molecular FormulaC19H17N3O3
Molecular Weight335.36 g/mol
Exact Mass335.13
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-phenylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)NCc2ccc3c(c2)OCO3)n(-c2ccccc2)n1
InChIInChI=1S/C19H17N3O3/c1-13-9-16(22(21-13)15-5-3-2-4-6-15)19(23)20-11-14-7-8-17-18(10-14)25-12-24-17/h2-10H,11-12H2,1H3,(H,20,23)
InChIKeyRVFICWWRTWBNJQ-UHFFFAOYSA-N
XLogP2.84
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 52.84
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)-5-methyl-2-phenylpyrazole-3-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-phenylpyrazole-3-carboxamide (CID 5214851) is N-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-phenylpyrazole-3-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-phenylpyrazole-3-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-phenylpyrazole-3-carboxamide is Cc1cc(C(=O)NCc2ccc3c(c2)OCO3)n(-c2ccccc2)n1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-phenylpyrazole-3-carboxamide?
The InChIKey is RVFICWWRTWBNJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O3/c1-13-9-16(22(21-13)15-5-3-2-4-6-15)19(23)20-11-14-7-8-17-18(10-14)25-12-24-17/h2-10H,11-12H2,1H3,(H,20,23).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-phenylpyrazole-3-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-phenylpyrazole-3-carboxamide has a molecular weight of 335.36 g/mol, XLogP of 2.84, 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)-5-methyl-2-phenylpyrazole-3-carboxamide is sourced from PubChem (CID 5214851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).