N-[(4-cyanophenyl)methyl]-3-(2,4-dimethoxyphenyl)-N-methyl-1-phenylpyrazole-4-carboxamide

C27H24N4O3 — CID 39858570

IUPACN-[(4-cyanophenyl)methyl]-3-(2,4-dimethoxyphenyl)-N-methyl-1-phenylpyrazole-4-carboxamide
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N(C)Cc2ccc(C#N)cc2)c(OC)c1
InChIInChI=1S/C27H24N4O3/c1-30(17-20-11-9-19(16-28)10-12-20)27(32)24-18-31(21-7-5-4-6-8-21)29-26(24)23-14-13-22(33-2)15-25(23)34-3/h4-15,18H,17H2,1-3H3
InChIKeyOBOXWDLXVAEJLE-UHFFFAOYSA-N
MW452.51 g/mol
LogP4.70
Rot. Bonds7

About N-[(4-cyanophenyl)methyl]-3-(2,4-dimethoxyphenyl)-N-methyl-1-phenylpyrazole-4-carboxamide

N-[(4-cyanophenyl)methyl]-3-(2,4-dimethoxyphenyl)-N-methyl-1-phenylpyrazole-4-carboxamide (PubChem CID 39858570) has the molecular formula C27H24N4O3 and a molecular weight of 452.51 g/mol. Its IUPAC name is N-[(4-cyanophenyl)methyl]-3-(2,4-dimethoxyphenyl)-N-methyl-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(4-cyanophenyl)methyl]-3-(2,4-dimethoxyphenyl)-N-methyl-1-phenylpyrazole-4-carboxamide
PubChem CID39858570
Molecular FormulaC27H24N4O3
Molecular Weight452.51 g/mol
Exact Mass452.18
IUPAC NameN-[(4-cyanophenyl)methyl]-3-(2,4-dimethoxyphenyl)-N-methyl-1-phenylpyrazole-4-carboxamide
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N(C)Cc2ccc(C#N)cc2)c(OC)c1
InChIInChI=1S/C27H24N4O3/c1-30(17-20-11-9-19(16-28)10-12-20)27(32)24-18-31(21-7-5-4-6-8-21)29-26(24)23-14-13-22(33-2)15-25(23)34-3/h4-15,18H,17H2,1-3H3
InChIKeyOBOXWDLXVAEJLE-UHFFFAOYSA-N
XLogP4.70
TPSA80.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2,4-dimethoxyphenyl)-N-methyl-N-(oxolan-2-ylmethyl)-1-phenylpyrazole-4-carboxamide
CID 56503666
3-(2,5-dimethoxyphenyl)-N-methyl-N-[(5-methylfuran-2-yl)methyl]-1-phenylpyrazole-4-carboxamide
CID 17428753
3-(2,5-dimethoxyphenyl)-N-methyl-1-phenyl-N-(thiophen-2-ylmethyl)pyrazole-4-carboxamide
CID 38560790
3-(3,4-dimethoxyphenyl)-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-1-phenylpyrazole-4-carboxamide
CID 55358256
3-(2,4-dimethoxyphenyl)-N-methyl-N-(1-methylpiperidin-4-yl)-1-phenylpyrazole-4-carboxamide
CID 112795987
3-(2-methoxyphenyl)-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]-1-phenylpyrazole-4-carboxamide
CID 31646408
3-(2,4-dimethoxyphenyl)-N-(2-hydroxypropyl)-1-phenylpyrazole-4-carboxamide
CID 78803663
3-(2,4-dimethoxyphenyl)-N-[2-(4-fluorophenyl)ethyl]-1-phenylpyrazole-4-carboxamide
CID 29207262
3-(2,4-dimethoxyphenyl)-N-(3-methoxypropyl)-1-phenylpyrazole-4-carboxamide
CID 29202756
3-(2,4-dimethoxyphenyl)-1-phenyl-N-[(4-pyrazol-1-ylphenyl)methyl]pyrazole-4-carboxamide
CID 55753924
3-(2,4-dimethoxyphenyl)-N-[2-(ethylamino)ethyl]-1-phenylpyrazole-4-carboxamide;hydrochloride
CID 119507189
3-(2,4-dimethoxyphenyl)-N-[2-(3-methoxyphenoxy)ethyl]-1-phenylpyrazole-4-carboxamide
CID 46399913

Frequently Asked Questions

What is the IUPAC name of N-[(4-cyanophenyl)methyl]-3-(2,4-dimethoxyphenyl)-N-methyl-1-phenylpyrazole-4-carboxamide?
The IUPAC name of N-[(4-cyanophenyl)methyl]-3-(2,4-dimethoxyphenyl)-N-methyl-1-phenylpyrazole-4-carboxamide (CID 39858570) is N-[(4-cyanophenyl)methyl]-3-(2,4-dimethoxyphenyl)-N-methyl-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for N-[(4-cyanophenyl)methyl]-3-(2,4-dimethoxyphenyl)-N-methyl-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for N-[(4-cyanophenyl)methyl]-3-(2,4-dimethoxyphenyl)-N-methyl-1-phenylpyrazole-4-carboxamide is COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N(C)Cc2ccc(C#N)cc2)c(OC)c1.
What is the InChIKey of N-[(4-cyanophenyl)methyl]-3-(2,4-dimethoxyphenyl)-N-methyl-1-phenylpyrazole-4-carboxamide?
The InChIKey is OBOXWDLXVAEJLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O3/c1-30(17-20-11-9-19(16-28)10-12-20)27(32)24-18-31(21-7-5-4-6-8-21)29-26(24)23-14-13-22(33-2)15-25(23)34-3/h4-15,18H,17H2,1-3H3.
What are the key properties of N-[(4-cyanophenyl)methyl]-3-(2,4-dimethoxyphenyl)-N-methyl-1-phenylpyrazole-4-carboxamide?
N-[(4-cyanophenyl)methyl]-3-(2,4-dimethoxyphenyl)-N-methyl-1-phenylpyrazole-4-carboxamide has a molecular weight of 452.51 g/mol, XLogP of 4.70, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyanophenyl)methyl]-3-(2,4-dimethoxyphenyl)-N-methyl-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 39858570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).