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

C19H17N3O4 — CID 154693104

IUPACN-(1,3-benzodioxol-5-yl)-5-[(4-methoxyphenyl)methyl]-1H-pyrazole-3-carboxamide
SMILESCOc1ccc(Cc2cc(C(=O)Nc3ccc4c(c3)OCO4)n[nH]2)cc1
InChIInChI=1S/C19H17N3O4/c1-24-15-5-2-12(3-6-15)8-14-9-16(22-21-14)19(23)20-13-4-7-17-18(10-13)26-11-25-17/h2-7,9-10H,8,11H2,1H3,(H,20,23)(H,21,22)
InChIKeyPBAMDPWTTSPZQP-UHFFFAOYSA-N
MW351.36 g/mol
LogP2.99
Rot. Bonds5

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

N-(1,3-benzodioxol-5-yl)-5-[(4-methoxyphenyl)methyl]-1H-pyrazole-3-carboxamide (PubChem CID 154693104) has the molecular formula C19H17N3O4 and a molecular weight of 351.36 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-5-[(4-methoxyphenyl)methyl]-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-5-[(4-methoxyphenyl)methyl]-1H-pyrazole-3-carboxamide
PubChem CID154693104
Molecular FormulaC19H17N3O4
Molecular Weight351.36 g/mol
Exact Mass351.12
IUPAC NameN-(1,3-benzodioxol-5-yl)-5-[(4-methoxyphenyl)methyl]-1H-pyrazole-3-carboxamide
SMILESCOc1ccc(Cc2cc(C(=O)Nc3ccc4c(c3)OCO4)n[nH]2)cc1
InChIInChI=1S/C19H17N3O4/c1-24-15-5-2-12(3-6-15)8-14-9-16(22-21-14)19(23)20-13-4-7-17-18(10-13)26-11-25-17/h2-7,9-10H,8,11H2,1H3,(H,20,23)(H,21,22)
InChIKeyPBAMDPWTTSPZQP-UHFFFAOYSA-N
XLogP2.99
TPSA85.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1,3-benzodioxol-5-yl)-N'-{(E)-[4-(dimethylamino)phenyl]methylidene}-1H-pyrazole-5-carbohydrazide
CID 9619635
N-(1,3-benzodioxol-5-ylmethyl)-5-(2-hydroxy-4,5-dimethylphenyl)-1H-pyrazole-3-carboxamide
CID 666828
N-(1,3-benzodioxol-5-ylmethyl)-3-(2-hydroxy-3,5-dimethylphenyl)-1H-pyrazole-5-carboxamide
CID 1833503
(5E)-N-(1,3-benzodioxol-5-ylmethyl)-5-(3-methyl-6-oxocyclohexa-2,4-dien-1-ylidene)-1,2-dihydropyrazole-3-carboxamide
CID 2037906
N-(1,3-benzodioxol-5-yl)-4-(3,5-dimethylpyrazol-1-yl)benzamide
CID 2582461
N-(6-acetyl-1,3-benzodioxol-5-yl)-4-(3,5-dimethylpyrazol-1-yl)benzamide
CID 2999035
N-(6-acetyl-1,3-benzodioxol-5-yl)-5-methyl-2-phenyl-3-pyrazolecarboxamide
CID 5308605
3(1,3-Benzodioxol-5-YL)-N'-(3,4-DI-meo-benzylidene)-1H-pyrazole-5-carbohydrazide
CID 9663567
3-(5-chloro-2-methoxyphenyl)-N-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 46948660
3-(5-chloro-2-methylphenyl)-N-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 49789375
N-(3,4-dimethoxyphenyl)-3-(3-fluoro-5-methylphenyl)-1H-pyrazole-5-carboxamide
CID 49795121
N-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-phenylpyrazole-3-carboxamide
CID 5214851

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-5-[(4-methoxyphenyl)methyl]-1H-pyrazole-3-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-5-[(4-methoxyphenyl)methyl]-1H-pyrazole-3-carboxamide (CID 154693104) is N-(1,3-benzodioxol-5-yl)-5-[(4-methoxyphenyl)methyl]-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-5-[(4-methoxyphenyl)methyl]-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-5-[(4-methoxyphenyl)methyl]-1H-pyrazole-3-carboxamide is COc1ccc(Cc2cc(C(=O)Nc3ccc4c(c3)OCO4)n[nH]2)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-5-[(4-methoxyphenyl)methyl]-1H-pyrazole-3-carboxamide?
The InChIKey is PBAMDPWTTSPZQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O4/c1-24-15-5-2-12(3-6-15)8-14-9-16(22-21-14)19(23)20-13-4-7-17-18(10-13)26-11-25-17/h2-7,9-10H,8,11H2,1H3,(H,20,23)(H,21,22).
What are the key properties of N-(1,3-benzodioxol-5-yl)-5-[(4-methoxyphenyl)methyl]-1H-pyrazole-3-carboxamide?
N-(1,3-benzodioxol-5-yl)-5-[(4-methoxyphenyl)methyl]-1H-pyrazole-3-carboxamide has a molecular weight of 351.36 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-5-[(4-methoxyphenyl)methyl]-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 154693104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).