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

C22H25N3O5 — CID 4973766

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methoxybenzoyl)-4,5-dihydro-1H-pyrazole-5-carboxamide
SMILESCOc1ccc(C(=O)C2=NNC(C(=O)NCCc3ccc(OC)c(OC)c3)C2)cc1
InChIInChI=1S/C22H25N3O5/c1-28-16-7-5-15(6-8-16)21(26)17-13-18(25-24-17)22(27)23-11-10-14-4-9-19(29-2)20(12-14)30-3/h4-9,12,18,25H,10-11,13H2,1-3H3,(H,23,27)
InChIKeyVLSCMXHWVUXKQL-UHFFFAOYSA-N
MW411.46 g/mol
LogP1.97
Rot. Bonds9

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

N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methoxybenzoyl)-4,5-dihydro-1H-pyrazole-5-carboxamide (PubChem CID 4973766) has the molecular formula C22H25N3O5 and a molecular weight of 411.46 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methoxybenzoyl)-4,5-dihydro-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methoxybenzoyl)-4,5-dihydro-1H-pyrazole-5-carboxamide
PubChem CID4973766
Molecular FormulaC22H25N3O5
Molecular Weight411.46 g/mol
Exact Mass411.18
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methoxybenzoyl)-4,5-dihydro-1H-pyrazole-5-carboxamide
SMILESCOc1ccc(C(=O)C2=NNC(C(=O)NCCc3ccc(OC)c(OC)c3)C2)cc1
InChIInChI=1S/C22H25N3O5/c1-28-16-7-5-15(6-8-16)21(26)17-13-18(25-24-17)22(27)23-11-10-14-4-9-19(29-2)20(12-14)30-3/h4-9,12,18,25H,10-11,13H2,1-3H3,(H,23,27)
InChIKeyVLSCMXHWVUXKQL-UHFFFAOYSA-N
XLogP1.97
TPSA98.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2R,4R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 28943713
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]urea
CID 51290944
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-methoxybenzoyl)piperidine-4-carboxamide
CID 2920925
N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-2-carboxamide;hydrochloride
CID 119263802
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 2556389
N'-(2,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide
CID 2274190
N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2-(3-methoxyphenyl)ethyl]oxamide
CID 108985428
N-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxomorpholine-3-carboxamide
CID 110696737
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[1-(4-methoxybenzoyl)piperidin-4-yl]piperidine-4-carboxamide
CID 42694886
(3S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide
CID 142183119
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-methoxybenzoyl)piperidine-1-carbothioamide
CID 3223588
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 17095693

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methoxybenzoyl)-4,5-dihydro-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methoxybenzoyl)-4,5-dihydro-1H-pyrazole-5-carboxamide (CID 4973766) is N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methoxybenzoyl)-4,5-dihydro-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methoxybenzoyl)-4,5-dihydro-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methoxybenzoyl)-4,5-dihydro-1H-pyrazole-5-carboxamide is COc1ccc(C(=O)C2=NNC(C(=O)NCCc3ccc(OC)c(OC)c3)C2)cc1.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methoxybenzoyl)-4,5-dihydro-1H-pyrazole-5-carboxamide?
The InChIKey is VLSCMXHWVUXKQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5/c1-28-16-7-5-15(6-8-16)21(26)17-13-18(25-24-17)22(27)23-11-10-14-4-9-19(29-2)20(12-14)30-3/h4-9,12,18,25H,10-11,13H2,1-3H3,(H,23,27).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methoxybenzoyl)-4,5-dihydro-1H-pyrazole-5-carboxamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methoxybenzoyl)-4,5-dihydro-1H-pyrazole-5-carboxamide has a molecular weight of 411.46 g/mol, XLogP of 1.97, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methoxybenzoyl)-4,5-dihydro-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 4973766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).