N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3-methylphenyl)-3-phenylpyrazole-5-carboxamide

C27H27N3O3 — CID 42758331

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3-methylphenyl)-3-phenylpyrazole-5-carboxamide
SMILESCOc1ccc(CCNC(=O)c2cc(-c3ccccc3)nn2-c2cccc(C)c2)cc1OC
InChIInChI=1S/C27H27N3O3/c1-19-8-7-11-22(16-19)30-24(18-23(29-30)21-9-5-4-6-10-21)27(31)28-15-14-20-12-13-25(32-2)26(17-20)33-3/h4-13,16-18H,14-15H2,1-3H3,(H,28,31)
InChIKeyMDRHUAHOARCIHJ-UHFFFAOYSA-N
MW441.53 g/mol
LogP4.84
Rot. Bonds8

About N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3-methylphenyl)-3-phenylpyrazole-5-carboxamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3-methylphenyl)-3-phenylpyrazole-5-carboxamide (PubChem CID 42758331) has the molecular formula C27H27N3O3 and a molecular weight of 441.53 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3-methylphenyl)-3-phenylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3-methylphenyl)-3-phenylpyrazole-5-carboxamide
PubChem CID42758331
Molecular FormulaC27H27N3O3
Molecular Weight441.53 g/mol
Exact Mass441.21
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3-methylphenyl)-3-phenylpyrazole-5-carboxamide
SMILESCOc1ccc(CCNC(=O)c2cc(-c3ccccc3)nn2-c2cccc(C)c2)cc1OC
InChIInChI=1S/C27H27N3O3/c1-19-8-7-11-22(16-19)30-24(18-23(29-30)21-9-5-4-6-10-21)27(31)28-15-14-20-12-13-25(32-2)26(17-20)33-3/h4-13,16-18H,14-15H2,1-3H3,(H,28,31)
InChIKeyMDRHUAHOARCIHJ-UHFFFAOYSA-N
XLogP4.84
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3,4-dimethylphenyl)-1-phenylpyrazole-5-carboxamide
CID 5178195
N-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-bis(4-methoxyphenyl)pyrazole-5-carboxamide
CID 5224331
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2,5-dimethylphenyl)-3-(3-methoxyphenyl)pyrazole-5-carboxamide
CID 3577494
3-(2,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-phenylpyrazole-5-carboxamide
CID 3541559
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3,4-dimethylphenyl)-1-(4-methoxyphenyl)pyrazole-5-carboxamide
CID 3474124
1-(3-methylphenyl)-3-phenyl-N-propan-2-ylpyrazole-5-carboxamide
CID 42758329
1-(3,4-dichlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide
CID 3663891
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2,4-dimethylphenyl)-3-(furan-2-yl)pyrazole-5-carboxamide
CID 1053783
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2,4-dimethylphenyl)-3-thiophen-2-ylpyrazole-5-carboxamide
CID 5031868
N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-1-phenylpyrazole-3-carboxamide
CID 110372761
N-(3,3-diphenylpropyl)-3-(4-fluorophenyl)-1-(3-methylphenyl)pyrazole-5-carboxamide
CID 5199691
N-(3-methylbutan-2-yl)-1-(3-methylphenyl)-3-phenylpyrazole-5-carboxamide
CID 3975682

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3-methylphenyl)-3-phenylpyrazole-5-carboxamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3-methylphenyl)-3-phenylpyrazole-5-carboxamide (CID 42758331) is N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3-methylphenyl)-3-phenylpyrazole-5-carboxamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3-methylphenyl)-3-phenylpyrazole-5-carboxamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3-methylphenyl)-3-phenylpyrazole-5-carboxamide is COc1ccc(CCNC(=O)c2cc(-c3ccccc3)nn2-c2cccc(C)c2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3-methylphenyl)-3-phenylpyrazole-5-carboxamide?
The InChIKey is MDRHUAHOARCIHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O3/c1-19-8-7-11-22(16-19)30-24(18-23(29-30)21-9-5-4-6-10-21)27(31)28-15-14-20-12-13-25(32-2)26(17-20)33-3/h4-13,16-18H,14-15H2,1-3H3,(H,28,31).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3-methylphenyl)-3-phenylpyrazole-5-carboxamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3-methylphenyl)-3-phenylpyrazole-5-carboxamide has a molecular weight of 441.53 g/mol, XLogP of 4.84, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3-methylphenyl)-3-phenylpyrazole-5-carboxamide is sourced from PubChem (CID 42758331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).