N-[2-(3,4-diethoxyphenyl)ethyl]-2-[(3-methylphenyl)methyl]pyrazole-3-carboxamide

C24H29N3O3 — CID 70789742

IUPACN-[2-(3,4-diethoxyphenyl)ethyl]-2-[(3-methylphenyl)methyl]pyrazole-3-carboxamide
SMILESCCOc1ccc(CCNC(=O)c2ccnn2Cc2cccc(C)c2)cc1OCC
InChIInChI=1S/C24H29N3O3/c1-4-29-22-10-9-19(16-23(22)30-5-2)11-13-25-24(28)21-12-14-26-27(21)17-20-8-6-7-18(3)15-20/h6-10,12,14-16H,4-5,11,13,17H2,1-3H3,(H,25,28)
InChIKeyLFMLDXFGTVWZCJ-UHFFFAOYSA-N
MW407.51 g/mol
LogP4.01
Rot. Bonds10

About N-[2-(3,4-diethoxyphenyl)ethyl]-2-[(3-methylphenyl)methyl]pyrazole-3-carboxamide

N-[2-(3,4-diethoxyphenyl)ethyl]-2-[(3-methylphenyl)methyl]pyrazole-3-carboxamide (PubChem CID 70789742) has the molecular formula C24H29N3O3 and a molecular weight of 407.51 g/mol. Its IUPAC name is N-[2-(3,4-diethoxyphenyl)ethyl]-2-[(3-methylphenyl)methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-diethoxyphenyl)ethyl]-2-[(3-methylphenyl)methyl]pyrazole-3-carboxamide
PubChem CID70789742
Molecular FormulaC24H29N3O3
Molecular Weight407.51 g/mol
Exact Mass407.22
IUPAC NameN-[2-(3,4-diethoxyphenyl)ethyl]-2-[(3-methylphenyl)methyl]pyrazole-3-carboxamide
SMILESCCOc1ccc(CCNC(=O)c2ccnn2Cc2cccc(C)c2)cc1OCC
InChIInChI=1S/C24H29N3O3/c1-4-29-22-10-9-19(16-23(22)30-5-2)11-13-25-24(28)21-12-14-26-27(21)17-20-8-6-7-18(3)15-20/h6-10,12,14-16H,4-5,11,13,17H2,1-3H3,(H,25,28)
InChIKeyLFMLDXFGTVWZCJ-UHFFFAOYSA-N
XLogP4.01
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-diethoxyphenyl)ethyl]-2-[(3-methylphenyl)methyl]pyrazole-3-carboxamide?
The IUPAC name of N-[2-(3,4-diethoxyphenyl)ethyl]-2-[(3-methylphenyl)methyl]pyrazole-3-carboxamide (CID 70789742) is N-[2-(3,4-diethoxyphenyl)ethyl]-2-[(3-methylphenyl)methyl]pyrazole-3-carboxamide.
What is the SMILES notation for N-[2-(3,4-diethoxyphenyl)ethyl]-2-[(3-methylphenyl)methyl]pyrazole-3-carboxamide?
The canonical SMILES for N-[2-(3,4-diethoxyphenyl)ethyl]-2-[(3-methylphenyl)methyl]pyrazole-3-carboxamide is CCOc1ccc(CCNC(=O)c2ccnn2Cc2cccc(C)c2)cc1OCC.
What is the InChIKey of N-[2-(3,4-diethoxyphenyl)ethyl]-2-[(3-methylphenyl)methyl]pyrazole-3-carboxamide?
The InChIKey is LFMLDXFGTVWZCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3/c1-4-29-22-10-9-19(16-23(22)30-5-2)11-13-25-24(28)21-12-14-26-27(21)17-20-8-6-7-18(3)15-20/h6-10,12,14-16H,4-5,11,13,17H2,1-3H3,(H,25,28).
What are the key properties of N-[2-(3,4-diethoxyphenyl)ethyl]-2-[(3-methylphenyl)methyl]pyrazole-3-carboxamide?
N-[2-(3,4-diethoxyphenyl)ethyl]-2-[(3-methylphenyl)methyl]pyrazole-3-carboxamide has a molecular weight of 407.51 g/mol, XLogP of 4.01, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-diethoxyphenyl)ethyl]-2-[(3-methylphenyl)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 70789742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).