N-benzyl-3-(2,4-dimethoxyphenyl)-N-[2-(dimethylamino)ethyl]-1-(2,5-dimethylphenyl)pyrazole-5-carboxamide

C31H36N4O3 — CID 3879204

IUPACN-benzyl-3-(2,4-dimethoxyphenyl)-N-[2-(dimethylamino)ethyl]-1-(2,5-dimethylphenyl)pyrazole-5-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)N(CCN(C)C)Cc3ccccc3)n(-c3cc(C)ccc3C)n2)c(OC)c1
InChIInChI=1S/C31H36N4O3/c1-22-12-13-23(2)28(18-22)35-29(20-27(32-35)26-15-14-25(37-5)19-30(26)38-6)31(36)34(17-16-33(3)4)21-24-10-8-7-9-11-24/h7-15,18-20H,16-17,21H2,1-6H3
InChIKeyBNAGEAMAUIYBSJ-UHFFFAOYSA-N
MW512.65 g/mol
LogP5.38
Rot. Bonds10

About N-benzyl-3-(2,4-dimethoxyphenyl)-N-[2-(dimethylamino)ethyl]-1-(2,5-dimethylphenyl)pyrazole-5-carboxamide

N-benzyl-3-(2,4-dimethoxyphenyl)-N-[2-(dimethylamino)ethyl]-1-(2,5-dimethylphenyl)pyrazole-5-carboxamide (PubChem CID 3879204) has the molecular formula C31H36N4O3 and a molecular weight of 512.65 g/mol. Its IUPAC name is N-benzyl-3-(2,4-dimethoxyphenyl)-N-[2-(dimethylamino)ethyl]-1-(2,5-dimethylphenyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-benzyl-3-(2,4-dimethoxyphenyl)-N-[2-(dimethylamino)ethyl]-1-(2,5-dimethylphenyl)pyrazole-5-carboxamide
PubChem CID3879204
Molecular FormulaC31H36N4O3
Molecular Weight512.65 g/mol
Exact Mass512.28
IUPAC NameN-benzyl-3-(2,4-dimethoxyphenyl)-N-[2-(dimethylamino)ethyl]-1-(2,5-dimethylphenyl)pyrazole-5-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)N(CCN(C)C)Cc3ccccc3)n(-c3cc(C)ccc3C)n2)c(OC)c1
InChIInChI=1S/C31H36N4O3/c1-22-12-13-23(2)28(18-22)35-29(20-27(32-35)26-15-14-25(37-5)19-30(26)38-6)31(36)34(17-16-33(3)4)21-24-10-8-7-9-11-24/h7-15,18-20H,16-17,21H2,1-6H3
InChIKeyBNAGEAMAUIYBSJ-UHFFFAOYSA-N
XLogP5.38
TPSA59.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.65
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-1-(2,5-dimethylphenyl)-3-(3-methoxyphenyl)-N-(2-phenylethyl)pyrazole-5-carboxamide
CID 42662450
N-benzyl-1-(4-chlorophenyl)-3-(2,4-dimethoxyphenyl)-N-(2-phenylethyl)pyrazole-5-carboxamide
CID 42662519
N-benzyl-1-(2,5-dimethylphenyl)-3-(3,4-dimethylphenyl)-N-(2-phenylethyl)pyrazole-5-carboxamide
CID 42758246
3-(2,4-dimethoxyphenyl)-1-(2,5-dimethylphenyl)-N-(2-pyridin-2-ylethyl)pyrazole-5-carboxamide
CID 3925006
N-(2-cyanoethyl)-1-(2,5-dimethylphenyl)-3-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)pyrazole-5-carboxamide
CID 42755412
3-(2,4-dimethoxyphenyl)-1-(2,5-dimethylphenyl)-N-(3-morpholin-4-ylpropyl)pyrazole-5-carboxamide
CID 42758958
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2,5-dimethylphenyl)-3-(3-methoxyphenyl)-N-methylpyrazole-5-carboxamide
CID 42660639
N-benzyl-N-[2-(dimethylamino)ethyl]-3-(furan-2-yl)-1-(3-methylphenyl)pyrazole-5-carboxamide
CID 1053873
3-(2,4-dimethoxyphenyl)-1-methyl-N-(2-phenylethyl)pyrazole-5-carboxamide
CID 4567255
N-benzyl-3-(2-chlorophenyl)-1-(4-methoxyphenyl)-N-(2-phenylethyl)pyrazole-5-carboxamide
CID 3371409
N-benzyl-1-(2-chlorophenyl)-N-[2-(dimethylamino)ethyl]-3-(furan-2-yl)pyrazole-5-carboxamide
CID 1053760
3,4-dihydro-1H-isoquinolin-2-yl-[3-(2,4-dimethoxyphenyl)-1-(2,4-dimethylphenyl)pyrazol-5-yl]methanone
CID 5254172

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-(2,4-dimethoxyphenyl)-N-[2-(dimethylamino)ethyl]-1-(2,5-dimethylphenyl)pyrazole-5-carboxamide?
The IUPAC name of N-benzyl-3-(2,4-dimethoxyphenyl)-N-[2-(dimethylamino)ethyl]-1-(2,5-dimethylphenyl)pyrazole-5-carboxamide (CID 3879204) is N-benzyl-3-(2,4-dimethoxyphenyl)-N-[2-(dimethylamino)ethyl]-1-(2,5-dimethylphenyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-benzyl-3-(2,4-dimethoxyphenyl)-N-[2-(dimethylamino)ethyl]-1-(2,5-dimethylphenyl)pyrazole-5-carboxamide?
The canonical SMILES for N-benzyl-3-(2,4-dimethoxyphenyl)-N-[2-(dimethylamino)ethyl]-1-(2,5-dimethylphenyl)pyrazole-5-carboxamide is COc1ccc(-c2cc(C(=O)N(CCN(C)C)Cc3ccccc3)n(-c3cc(C)ccc3C)n2)c(OC)c1.
What is the InChIKey of N-benzyl-3-(2,4-dimethoxyphenyl)-N-[2-(dimethylamino)ethyl]-1-(2,5-dimethylphenyl)pyrazole-5-carboxamide?
The InChIKey is BNAGEAMAUIYBSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O3/c1-22-12-13-23(2)28(18-22)35-29(20-27(32-35)26-15-14-25(37-5)19-30(26)38-6)31(36)34(17-16-33(3)4)21-24-10-8-7-9-11-24/h7-15,18-20H,16-17,21H2,1-6H3.
What are the key properties of N-benzyl-3-(2,4-dimethoxyphenyl)-N-[2-(dimethylamino)ethyl]-1-(2,5-dimethylphenyl)pyrazole-5-carboxamide?
N-benzyl-3-(2,4-dimethoxyphenyl)-N-[2-(dimethylamino)ethyl]-1-(2,5-dimethylphenyl)pyrazole-5-carboxamide has a molecular weight of 512.65 g/mol, XLogP of 5.38, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-(2,4-dimethoxyphenyl)-N-[2-(dimethylamino)ethyl]-1-(2,5-dimethylphenyl)pyrazole-5-carboxamide is sourced from PubChem (CID 3879204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).