3-(3,4-dimethoxyphenyl)-N-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide

C28H30N4O3 — CID 26454642

IUPAC3-(3,4-dimethoxyphenyl)-N-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NCc2ccc(CN(C)C)cc2)cc1OC
InChIInChI=1S/C28H30N4O3/c1-31(2)18-21-12-10-20(11-13-21)17-29-28(33)24-19-32(23-8-6-5-7-9-23)30-27(24)22-14-15-25(34-3)26(16-22)35-4/h5-16,19H,17-18H2,1-4H3,(H,29,33)
InChIKeyNXCNSJYZPKUHAD-UHFFFAOYSA-N
MW470.57 g/mol
LogP4.55
Rot. Bonds9

About 3-(3,4-dimethoxyphenyl)-N-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide

3-(3,4-dimethoxyphenyl)-N-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide (PubChem CID 26454642) has the molecular formula C28H30N4O3 and a molecular weight of 470.57 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-N-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-N-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide
PubChem CID26454642
Molecular FormulaC28H30N4O3
Molecular Weight470.57 g/mol
Exact Mass470.23
IUPAC Name3-(3,4-dimethoxyphenyl)-N-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NCc2ccc(CN(C)C)cc2)cc1OC
InChIInChI=1S/C28H30N4O3/c1-31(2)18-21-12-10-20(11-13-21)17-29-28(33)24-19-32(23-8-6-5-7-9-23)30-27(24)22-14-15-25(34-3)26(16-22)35-4/h5-16,19H,17-18H2,1-4H3,(H,29,33)
InChIKeyNXCNSJYZPKUHAD-UHFFFAOYSA-N
XLogP4.55
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-amino-2-oxoethyl)-3-(3,4-dimethoxyphenyl)-1-phenylpyrazole-4-carboxamide
CID 9296494
3-(3,4-dimethoxyphenyl)-N-[(2-fluorophenyl)methyl]-1-phenylpyrazole-4-carboxamide
CID 29214008
3-(3,4-dimethoxyphenyl)-1-phenyl-N'-(2-phenylacetyl)pyrazole-4-carbohydrazide
CID 25475855
3-(3,4-dimethoxyphenyl)-1-phenyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]pyrazole-4-carboxamide
CID 16613798
4-(3,4-dimethoxyphenyl)-N-[(3,4-dimethoxyphenyl)methyl]-1-phenylpyrazole-3-carboxamide
CID 16594232
N'-benzoyl-3-(3,4-dimethoxyphenyl)-1-phenylpyrazole-4-carbohydrazide
CID 43012762
3-(2-methoxyphenyl)-N-[(4-methylphenyl)methyl]-1-phenylpyrazole-4-carboxamide
CID 8781230
3-(3,4-dimethoxyphenyl)-N-[(2-hydroxy-5-nitrophenyl)methyl]-1-phenylpyrazole-4-carboxamide
CID 46654586
N-[(3,5-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide
CID 55576920
N-(4-acetamidophenyl)-3-(3,4-dimethoxyphenyl)-1-phenylpyrazole-4-carboxamide
CID 29195602
N-benzyl-3-(4-methylphenyl)-1-phenylpyrazole-4-carboxamide
CID 1340356
3-(3,4-dimethoxyphenyl)-N-(3-methylsulfinylbutyl)-1-phenylpyrazole-4-carboxamide
CID 71915708

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-N-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-N-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide (CID 26454642) is 3-(3,4-dimethoxyphenyl)-N-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-N-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-N-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide is COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NCc2ccc(CN(C)C)cc2)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-N-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide?
The InChIKey is NXCNSJYZPKUHAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O3/c1-31(2)18-21-12-10-20(11-13-21)17-29-28(33)24-19-32(23-8-6-5-7-9-23)30-27(24)22-14-15-25(34-3)26(16-22)35-4/h5-16,19H,17-18H2,1-4H3,(H,29,33).
What are the key properties of 3-(3,4-dimethoxyphenyl)-N-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide?
3-(3,4-dimethoxyphenyl)-N-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide has a molecular weight of 470.57 g/mol, XLogP of 4.55, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-N-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 26454642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).