N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(3-methyl-6-oxo-1-cyclohexa-2,4-dienylidene)-1,2-dihydropyrazole-3-carboxamide

C21H23N3O4 — CID 1872467

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-hydroxy-5-methylphenyl)-1H-pyrazole-5-carboxamide
SMILESCC1=CC(=C(C=C1)O)C2=NNC(=C2)C(=O)NCCC3=CC(=C(C=C3)OC)OC
InChIInChI=1S/C21H23N3O4/c1-13-4-6-18(25)15(10-13)16-12-17(24-23-16)21(26)22-9-8-14-5-7-19(27-2)20(11-14)28-3/h4-7,10-12,25H,8-9H2,1-3H3,(H,22,26)(H,23,24)
InChIKeyWYVVTERDMSPFBI-UHFFFAOYSA-N
MW381.40 g/mol
LogP3.40
Rot. Bonds7

About N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(3-methyl-6-oxo-1-cyclohexa-2,4-dienylidene)-1,2-dihydropyrazole-3-carboxamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(3-methyl-6-oxo-1-cyclohexa-2,4-dienylidene)-1,2-dihydropyrazole-3-carboxamide (PubChem CID 1872467) has the molecular formula C21H23N3O4 and a molecular weight of 381.40 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-hydroxy-5-methylphenyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-5-(3-methyl-6-oxo-1-cyclohexa-2,4-dienylidene)-1,2-dihydropyrazole-3-carboxamide
PubChem CID1872467
Molecular FormulaC21H23N3O4
Molecular Weight381.40 g/mol
Exact Mass381.17
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-hydroxy-5-methylphenyl)-1H-pyrazole-5-carboxamide
SMILESCC1=CC(=C(C=C1)O)C2=NNC(=C2)C(=O)NCCC3=CC(=C(C=C3)OC)OC
InChIInChI=1S/C21H23N3O4/c1-13-4-6-18(25)15(10-13)16-12-17(24-23-16)21(26)22-9-8-14-5-7-19(27-2)20(11-14)28-3/h4-7,10-12,25H,8-9H2,1-3H3,(H,22,26)(H,23,24)
InChIKeyWYVVTERDMSPFBI-UHFFFAOYSA-N
XLogP3.40
TPSA96.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity506

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.40
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 5342941
5-(2-hydroxy-5-methylphenyl)-N-(3-methylphenyl)-1H-pyrazole-3-carboxamide
CID 1939904
5-(2-hydroxy-3,5-dimethylphenyl)-N-(4-methoxybenzyl)-1H-pyrazole-3-carboxamide
CID 2031826
4-(4-hydroxy-3-methoxyphenyl)-3-methyl-5-(4-methylphenyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one
CID 662815
4-(3-ethoxy-4-hydroxyphenyl)-3-methyl-5-(4-methylphenyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one
CID 663328
N-[2-(3,4-dimethoxyphenyl)ethyl]-1H-pyrazole-5-carboxamide
CID 723663
2-(4-((5-(4-tert-butylphenyl)-1H-pyrazole-3-carboxamido)methyl)-2-methylphenoxy)-2-methylpropanoic acid
CID 11247908
3-(4-methoxyphenyl)-N-(6-sulfanylhexyl)-1H-pyrazole-5-carboxamide
CID 127027678
3-(3,4-dimethoxyphenyl)-N-(6-sulfanylhexyl)-1H-pyrazole-5-carboxamide
CID 127027679
N-(6-sulfanylhexyl)-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 127027680
N-[(3,4-dimethoxyphenyl)methyl]-6-hydroxy-N-methyl-3-[(3-methylphenyl)methyl]-1H-indazole-5-carboxamide
CID 137630316
3-benzyl-N-[(2,3-dimethoxyphenyl)methyl]-6-hydroxy-N-methyl-1H-indazole-5-carboxamide
CID 137630341

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(3-methyl-6-oxo-1-cyclohexa-2,4-dienylidene)-1,2-dihydropyrazole-3-carboxamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(3-methyl-6-oxo-1-cyclohexa-2,4-dienylidene)-1,2-dihydropyrazole-3-carboxamide (CID 1872467) is N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-hydroxy-5-methylphenyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(3-methyl-6-oxo-1-cyclohexa-2,4-dienylidene)-1,2-dihydropyrazole-3-carboxamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(3-methyl-6-oxo-1-cyclohexa-2,4-dienylidene)-1,2-dihydropyrazole-3-carboxamide is CC1=CC(=C(C=C1)O)C2=NNC(=C2)C(=O)NCCC3=CC(=C(C=C3)OC)OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(3-methyl-6-oxo-1-cyclohexa-2,4-dienylidene)-1,2-dihydropyrazole-3-carboxamide?
The InChIKey is WYVVTERDMSPFBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-13-4-6-18(25)15(10-13)16-12-17(24-23-16)21(26)22-9-8-14-5-7-19(27-2)20(11-14)28-3/h4-7,10-12,25H,8-9H2,1-3H3,(H,22,26)(H,23,24).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(3-methyl-6-oxo-1-cyclohexa-2,4-dienylidene)-1,2-dihydropyrazole-3-carboxamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(3-methyl-6-oxo-1-cyclohexa-2,4-dienylidene)-1,2-dihydropyrazole-3-carboxamide has a molecular weight of 381.40 g/mol, XLogP of 3.40, 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]-5-(3-methyl-6-oxo-1-cyclohexa-2,4-dienylidene)-1,2-dihydropyrazole-3-carboxamide is sourced from PubChem (CID 1872467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).