N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-hydroxyphenyl)-1H-pyrazole-5-carboxamide

C20H21N3O4 — CID 666901

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-hydroxyphenyl)-1H-pyrazole-5-carboxamide
SMILESCOc1ccc(CCNC(=O)c2cc(-c3ccccc3O)n[nH]2)cc1OC
InChIInChI=1S/C20H21N3O4/c1-26-18-8-7-13(11-19(18)27-2)9-10-21-20(25)16-12-15(22-23-16)14-5-3-4-6-17(14)24/h3-8,11-12,24H,9-10H2,1-2H3,(H,21,25)(H,22,23)
InChIKeyWGHFRTQLNKBAFG-UHFFFAOYSA-N
MW367.41 g/mol
LogP2.77
Rot. Bonds7

About N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-hydroxyphenyl)-1H-pyrazole-5-carboxamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-hydroxyphenyl)-1H-pyrazole-5-carboxamide (PubChem CID 666901) has the molecular formula C20H21N3O4 and a molecular weight of 367.41 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-hydroxyphenyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-hydroxyphenyl)-1H-pyrazole-5-carboxamide
PubChem CID666901
Molecular FormulaC20H21N3O4
Molecular Weight367.41 g/mol
Exact Mass367.15
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-hydroxyphenyl)-1H-pyrazole-5-carboxamide
SMILESCOc1ccc(CCNC(=O)c2cc(-c3ccccc3O)n[nH]2)cc1OC
InChIInChI=1S/C20H21N3O4/c1-26-18-8-7-13(11-19(18)27-2)9-10-21-20(25)16-12-15(22-23-16)14-5-3-4-6-17(14)24/h3-8,11-12,24H,9-10H2,1-2H3,(H,21,25)(H,22,23)
InChIKeyWGHFRTQLNKBAFG-UHFFFAOYSA-N
XLogP2.77
TPSA96.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-hydroxyphenyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-hydroxyphenyl)-1H-pyrazole-5-carboxamide (CID 666901) is N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-hydroxyphenyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-hydroxyphenyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-hydroxyphenyl)-1H-pyrazole-5-carboxamide is COc1ccc(CCNC(=O)c2cc(-c3ccccc3O)n[nH]2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-hydroxyphenyl)-1H-pyrazole-5-carboxamide?
The InChIKey is WGHFRTQLNKBAFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4/c1-26-18-8-7-13(11-19(18)27-2)9-10-21-20(25)16-12-15(22-23-16)14-5-3-4-6-17(14)24/h3-8,11-12,24H,9-10H2,1-2H3,(H,21,25)(H,22,23).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-hydroxyphenyl)-1H-pyrazole-5-carboxamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-hydroxyphenyl)-1H-pyrazole-5-carboxamide has a molecular weight of 367.41 g/mol, XLogP of 2.77, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-hydroxyphenyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 666901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).