N-(2-bromophenyl)-1-(2-cyanoethyl)-3-(4-methoxyphenyl)pyrazole-4-carboxamide

C20H17BrN4O2 — CID 2529438

IUPACN-(2-bromophenyl)-1-(2-cyanoethyl)-3-(4-methoxyphenyl)pyrazole-4-carboxamide
SMILESCOc1ccc(-c2nn(CCC#N)cc2C(=O)Nc2ccccc2Br)cc1
InChIInChI=1S/C20H17BrN4O2/c1-27-15-9-7-14(8-10-15)19-16(13-25(24-19)12-4-11-22)20(26)23-18-6-3-2-5-17(18)21/h2-3,5-10,13H,4,12H2,1H3,(H,23,26)
InChIKeyQNVOZYBQUQJWQO-UHFFFAOYSA-N
MW425.29 g/mol
LogP4.49
Rot. Bonds6

About N-(2-bromophenyl)-1-(2-cyanoethyl)-3-(4-methoxyphenyl)pyrazole-4-carboxamide

N-(2-bromophenyl)-1-(2-cyanoethyl)-3-(4-methoxyphenyl)pyrazole-4-carboxamide (PubChem CID 2529438) has the molecular formula C20H17BrN4O2 and a molecular weight of 425.29 g/mol. Its IUPAC name is N-(2-bromophenyl)-1-(2-cyanoethyl)-3-(4-methoxyphenyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-bromophenyl)-1-(2-cyanoethyl)-3-(4-methoxyphenyl)pyrazole-4-carboxamide
PubChem CID2529438
Molecular FormulaC20H17BrN4O2
Molecular Weight425.29 g/mol
Exact Mass424.05
IUPAC NameN-(2-bromophenyl)-1-(2-cyanoethyl)-3-(4-methoxyphenyl)pyrazole-4-carboxamide
SMILESCOc1ccc(-c2nn(CCC#N)cc2C(=O)Nc2ccccc2Br)cc1
InChIInChI=1S/C20H17BrN4O2/c1-27-15-9-7-14(8-10-15)19-16(13-25(24-19)12-4-11-22)20(26)23-18-6-3-2-5-17(18)21/h2-3,5-10,13H,4,12H2,1H3,(H,23,26)
InChIKeyQNVOZYBQUQJWQO-UHFFFAOYSA-N
XLogP4.49
TPSA79.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.29
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-bromophenyl)-1-(2-cyanoethyl)-3-(4-methoxyphenyl)pyrazole-4-carboxamide?
The IUPAC name of N-(2-bromophenyl)-1-(2-cyanoethyl)-3-(4-methoxyphenyl)pyrazole-4-carboxamide (CID 2529438) is N-(2-bromophenyl)-1-(2-cyanoethyl)-3-(4-methoxyphenyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-(2-bromophenyl)-1-(2-cyanoethyl)-3-(4-methoxyphenyl)pyrazole-4-carboxamide?
The canonical SMILES for N-(2-bromophenyl)-1-(2-cyanoethyl)-3-(4-methoxyphenyl)pyrazole-4-carboxamide is COc1ccc(-c2nn(CCC#N)cc2C(=O)Nc2ccccc2Br)cc1.
What is the InChIKey of N-(2-bromophenyl)-1-(2-cyanoethyl)-3-(4-methoxyphenyl)pyrazole-4-carboxamide?
The InChIKey is QNVOZYBQUQJWQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN4O2/c1-27-15-9-7-14(8-10-15)19-16(13-25(24-19)12-4-11-22)20(26)23-18-6-3-2-5-17(18)21/h2-3,5-10,13H,4,12H2,1H3,(H,23,26).
What are the key properties of N-(2-bromophenyl)-1-(2-cyanoethyl)-3-(4-methoxyphenyl)pyrazole-4-carboxamide?
N-(2-bromophenyl)-1-(2-cyanoethyl)-3-(4-methoxyphenyl)pyrazole-4-carboxamide has a molecular weight of 425.29 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromophenyl)-1-(2-cyanoethyl)-3-(4-methoxyphenyl)pyrazole-4-carboxamide is sourced from PubChem (CID 2529438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).