N-(1,3-benzodioxol-5-ylmethyl)-3-(2-hydroxy-4,5-dimethylphenyl)-1H-pyrazole-5-carboxamide

C20H19N3O4 — CID 666828

IUPACN-(1,3-benzodioxol-5-ylmethyl)-3-(2-hydroxy-4,5-dimethylphenyl)-1H-pyrazole-5-carboxamide
SMILESCc1cc(O)c(-c2cc(C(=O)NCc3ccc4c(c3)OCO4)[nH]n2)cc1C
InChIInChI=1S/C20H19N3O4/c1-11-5-14(17(24)6-12(11)2)15-8-16(23-22-15)20(25)21-9-13-3-4-18-19(7-13)27-10-26-18/h3-8,24H,9-10H2,1-2H3,(H,21,25)(H,22,23)
InChIKeyCFZKRBPSCPCZST-UHFFFAOYSA-N
MW365.39 g/mol
LogP3.06
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylmethyl)-3-(2-hydroxy-4,5-dimethylphenyl)-1H-pyrazole-5-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-3-(2-hydroxy-4,5-dimethylphenyl)-1H-pyrazole-5-carboxamide (PubChem CID 666828) has the molecular formula C20H19N3O4 and a molecular weight of 365.39 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-(2-hydroxy-4,5-dimethylphenyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-3-(2-hydroxy-4,5-dimethylphenyl)-1H-pyrazole-5-carboxamide
PubChem CID666828
Molecular FormulaC20H19N3O4
Molecular Weight365.39 g/mol
Exact Mass365.14
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-3-(2-hydroxy-4,5-dimethylphenyl)-1H-pyrazole-5-carboxamide
SMILESCc1cc(O)c(-c2cc(C(=O)NCc3ccc4c(c3)OCO4)[nH]n2)cc1C
InChIInChI=1S/C20H19N3O4/c1-11-5-14(17(24)6-12(11)2)15-8-16(23-22-15)20(25)21-9-13-3-4-18-19(7-13)27-10-26-18/h3-8,24H,9-10H2,1-2H3,(H,21,25)(H,22,23)
InChIKeyCFZKRBPSCPCZST-UHFFFAOYSA-N
XLogP3.06
TPSA96.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 53.06
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-4,5-dimethylphenyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-(2-hydroxy-4,5-dimethylphenyl)-1H-pyrazole-5-carboxamide (CID 666828) is N-(1,3-benzodioxol-5-ylmethyl)-3-(2-hydroxy-4,5-dimethylphenyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3-(2-hydroxy-4,5-dimethylphenyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-(2-hydroxy-4,5-dimethylphenyl)-1H-pyrazole-5-carboxamide is Cc1cc(O)c(-c2cc(C(=O)NCc3ccc4c(c3)OCO4)[nH]n2)cc1C.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-(2-hydroxy-4,5-dimethylphenyl)-1H-pyrazole-5-carboxamide?
The InChIKey is CFZKRBPSCPCZST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4/c1-11-5-14(17(24)6-12(11)2)15-8-16(23-22-15)20(25)21-9-13-3-4-18-19(7-13)27-10-26-18/h3-8,24H,9-10H2,1-2H3,(H,21,25)(H,22,23).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-(2-hydroxy-4,5-dimethylphenyl)-1H-pyrazole-5-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-3-(2-hydroxy-4,5-dimethylphenyl)-1H-pyrazole-5-carboxamide has a molecular weight of 365.39 g/mol, XLogP of 3.06, 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-4,5-dimethylphenyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 666828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).