4-(3,4-dimethoxyphenyl)-1-phenyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrazole-3-carboxamide

C30H32N4O3 — CID 16598960

IUPAC4-(3,4-dimethoxyphenyl)-1-phenyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrazole-3-carboxamide
SMILESCOc1ccc(-c2cn(-c3ccccc3)nc2C(=O)NCc2ccccc2CN2CCCC2)cc1OC
InChIInChI=1S/C30H32N4O3/c1-36-27-15-14-22(18-28(27)37-2)26-21-34(25-12-4-3-5-13-25)32-29(26)30(35)31-19-23-10-6-7-11-24(23)20-33-16-8-9-17-33/h3-7,10-15,18,21H,8-9,16-17,19-20H2,1-2H3,(H,31,35)
InChIKeyYJVWEBYZRFECQE-UHFFFAOYSA-N
MW496.61 g/mol
LogP5.08
Rot. Bonds9

About 4-(3,4-dimethoxyphenyl)-1-phenyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrazole-3-carboxamide

4-(3,4-dimethoxyphenyl)-1-phenyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrazole-3-carboxamide (PubChem CID 16598960) has the molecular formula C30H32N4O3 and a molecular weight of 496.61 g/mol. Its IUPAC name is 4-(3,4-dimethoxyphenyl)-1-phenyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-(3,4-dimethoxyphenyl)-1-phenyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrazole-3-carboxamide
PubChem CID16598960
Molecular FormulaC30H32N4O3
Molecular Weight496.61 g/mol
Exact Mass496.25
IUPAC Name4-(3,4-dimethoxyphenyl)-1-phenyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrazole-3-carboxamide
SMILESCOc1ccc(-c2cn(-c3ccccc3)nc2C(=O)NCc2ccccc2CN2CCCC2)cc1OC
InChIInChI=1S/C30H32N4O3/c1-36-27-15-14-22(18-28(27)37-2)26-21-34(25-12-4-3-5-13-25)32-29(26)30(35)31-19-23-10-6-7-11-24(23)20-33-16-8-9-17-33/h3-7,10-15,18,21H,8-9,16-17,19-20H2,1-2H3,(H,31,35)
InChIKeyYJVWEBYZRFECQE-UHFFFAOYSA-N
XLogP5.08
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.61
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(3,4-dimethoxyphenyl)-N-[(3,4-dimethoxyphenyl)methyl]-1-phenylpyrazole-3-carboxamide
CID 16594232
4-(3,4-dimethoxyphenyl)-1-phenylpyrazole-3-carboxylic acid
CID 1478012
4-(3,4-dimethoxyphenyl)-N-(4-morpholin-4-ylbutyl)-1-phenylpyrazole-3-carboxamide
CID 55847917
4-(3,4-dimethoxyphenyl)-N-[(2-methoxyphenyl)methyl]-N-methyl-1-phenylpyrazole-3-carboxamide
CID 24595323
4-(3,4-dimethoxyphenyl)-1-phenyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]pyrazole-3-carboxamide
CID 16613867
[4-(3,4-dimethoxyphenyl)-1-phenylpyrazol-3-yl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 24625309
4-(3,4-dimethoxyphenyl)-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-1-phenylpyrazole-3-carboxamide
CID 55499348
4-(3,4-dimethoxyphenyl)-N-(2-methyl-2-morpholin-4-ylbutyl)-1-phenylpyrazole-3-carboxamide
CID 46433840
3-(3,4-dimethoxyphenyl)-N-[(2-fluorophenyl)methyl]-1-phenylpyrazole-4-carboxamide
CID 29214008
4-(3,4-dimethoxyphenyl)-1-phenyl-N-(1-propan-2-ylpiperidin-4-yl)pyrazole-3-carboxamide
CID 24622479
N-(1,3-benzodioxol-5-yl)-4-(3,4-dimethoxyphenyl)-1-phenylpyrazole-3-carboxamide
CID 25398478
4-(3,4-dimethoxyphenyl)-1-phenyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-3-carboxamide
CID 16601465

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethoxyphenyl)-1-phenyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrazole-3-carboxamide?
The IUPAC name of 4-(3,4-dimethoxyphenyl)-1-phenyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrazole-3-carboxamide (CID 16598960) is 4-(3,4-dimethoxyphenyl)-1-phenyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrazole-3-carboxamide.
What is the SMILES notation for 4-(3,4-dimethoxyphenyl)-1-phenyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrazole-3-carboxamide?
The canonical SMILES for 4-(3,4-dimethoxyphenyl)-1-phenyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrazole-3-carboxamide is COc1ccc(-c2cn(-c3ccccc3)nc2C(=O)NCc2ccccc2CN2CCCC2)cc1OC.
What is the InChIKey of 4-(3,4-dimethoxyphenyl)-1-phenyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrazole-3-carboxamide?
The InChIKey is YJVWEBYZRFECQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O3/c1-36-27-15-14-22(18-28(27)37-2)26-21-34(25-12-4-3-5-13-25)32-29(26)30(35)31-19-23-10-6-7-11-24(23)20-33-16-8-9-17-33/h3-7,10-15,18,21H,8-9,16-17,19-20H2,1-2H3,(H,31,35).
What are the key properties of 4-(3,4-dimethoxyphenyl)-1-phenyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrazole-3-carboxamide?
4-(3,4-dimethoxyphenyl)-1-phenyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrazole-3-carboxamide has a molecular weight of 496.61 g/mol, XLogP of 5.08, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethoxyphenyl)-1-phenyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 16598960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).