N-(1,3-benzodioxol-5-ylmethyl)-3-(2-hydroxy-5-methylphenyl)-1H-pyrazole-5-carboxamide

C19H17N3O4 — CID 2037906

IUPACN-(1,3-benzodioxol-5-ylmethyl)-3-(2-hydroxy-5-methylphenyl)-1H-pyrazole-5-carboxamide
SMILESCc1ccc(O)c(-c2cc(C(=O)NCc3ccc4c(c3)OCO4)[nH]n2)c1
InChIInChI=1S/C19H17N3O4/c1-11-2-4-16(23)13(6-11)14-8-15(22-21-14)19(24)20-9-12-3-5-17-18(7-12)26-10-25-17/h2-8,23H,9-10H2,1H3,(H,20,24)(H,21,22)
InChIKeySZXGIQIJKTZNPF-UHFFFAOYSA-N
MW351.36 g/mol
LogP2.75
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylmethyl)-3-(2-hydroxy-5-methylphenyl)-1H-pyrazole-5-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-3-(2-hydroxy-5-methylphenyl)-1H-pyrazole-5-carboxamide (PubChem CID 2037906) has the molecular formula C19H17N3O4 and a molecular weight of 351.36 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-(2-hydroxy-5-methylphenyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-3-(2-hydroxy-5-methylphenyl)-1H-pyrazole-5-carboxamide
PubChem CID2037906
Molecular FormulaC19H17N3O4
Molecular Weight351.36 g/mol
Exact Mass351.12
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-3-(2-hydroxy-5-methylphenyl)-1H-pyrazole-5-carboxamide
SMILESCc1ccc(O)c(-c2cc(C(=O)NCc3ccc4c(c3)OCO4)[nH]n2)c1
InChIInChI=1S/C19H17N3O4/c1-11-2-4-16(23)13(6-11)14-8-15(22-21-14)19(24)20-9-12-3-5-17-18(7-12)26-10-25-17/h2-8,23H,9-10H2,1H3,(H,20,24)(H,21,22)
InChIKeySZXGIQIJKTZNPF-UHFFFAOYSA-N
XLogP2.75
TPSA96.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-(2-hydroxy-5-methylphenyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-(2-hydroxy-5-methylphenyl)-1H-pyrazole-5-carboxamide (CID 2037906) is N-(1,3-benzodioxol-5-ylmethyl)-3-(2-hydroxy-5-methylphenyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3-(2-hydroxy-5-methylphenyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-(2-hydroxy-5-methylphenyl)-1H-pyrazole-5-carboxamide is Cc1ccc(O)c(-c2cc(C(=O)NCc3ccc4c(c3)OCO4)[nH]n2)c1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-(2-hydroxy-5-methylphenyl)-1H-pyrazole-5-carboxamide?
The InChIKey is SZXGIQIJKTZNPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O4/c1-11-2-4-16(23)13(6-11)14-8-15(22-21-14)19(24)20-9-12-3-5-17-18(7-12)26-10-25-17/h2-8,23H,9-10H2,1H3,(H,20,24)(H,21,22).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-(2-hydroxy-5-methylphenyl)-1H-pyrazole-5-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-3-(2-hydroxy-5-methylphenyl)-1H-pyrazole-5-carboxamide has a molecular weight of 351.36 g/mol, XLogP of 2.75, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-3-(2-hydroxy-5-methylphenyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 2037906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).