N-(2-anilino-3-methylbutyl)-1-(4-bromophenyl)-3,5-dimethylpyrazole-4-carboxamide

C23H27BrN4O — CID 55859564

IUPACN-(2-anilino-3-methylbutyl)-1-(4-bromophenyl)-3,5-dimethylpyrazole-4-carboxamide
SMILESCc1nn(-c2ccc(Br)cc2)c(C)c1C(=O)NCC(Nc1ccccc1)C(C)C
InChIInChI=1S/C23H27BrN4O/c1-15(2)21(26-19-8-6-5-7-9-19)14-25-23(29)22-16(3)27-28(17(22)4)20-12-10-18(24)11-13-20/h5-13,15,21,26H,14H2,1-4H3,(H,25,29)
InChIKeyUTCJCAVXHJEQQS-UHFFFAOYSA-N
MW455.40 g/mol
LogP5.12
Rot. Bonds7

About N-(2-anilino-3-methylbutyl)-1-(4-bromophenyl)-3,5-dimethylpyrazole-4-carboxamide

N-(2-anilino-3-methylbutyl)-1-(4-bromophenyl)-3,5-dimethylpyrazole-4-carboxamide (PubChem CID 55859564) has the molecular formula C23H27BrN4O and a molecular weight of 455.40 g/mol. Its IUPAC name is N-(2-anilino-3-methylbutyl)-1-(4-bromophenyl)-3,5-dimethylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-anilino-3-methylbutyl)-1-(4-bromophenyl)-3,5-dimethylpyrazole-4-carboxamide
PubChem CID55859564
Molecular FormulaC23H27BrN4O
Molecular Weight455.40 g/mol
Exact Mass454.14
IUPAC NameN-(2-anilino-3-methylbutyl)-1-(4-bromophenyl)-3,5-dimethylpyrazole-4-carboxamide
SMILESCc1nn(-c2ccc(Br)cc2)c(C)c1C(=O)NCC(Nc1ccccc1)C(C)C
InChIInChI=1S/C23H27BrN4O/c1-15(2)21(26-19-8-6-5-7-9-19)14-25-23(29)22-16(3)27-28(17(22)4)20-12-10-18(24)11-13-20/h5-13,15,21,26H,14H2,1-4H3,(H,25,29)
InChIKeyUTCJCAVXHJEQQS-UHFFFAOYSA-N
XLogP5.12
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.40
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-chlorophenyl)-3,5-dimethyl-N-(2-methylpropyl)pyrazole-4-carboxamide
CID 24712291
N-(3-aminobutyl)-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 119494999
3,5-dimethyl-N-(4-methylpentyl)-1-phenylpyrazole-4-carboxamide
CID 33076349
N-(2-aminoethyl)-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 119382148
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 27781334
3,5-dimethyl-1-phenyl-N-(2-sulfanylethyl)pyrazole-4-carboxamide
CID 13170727
1-(4-bromophenyl)-3,5-dimethyl-N-(thiophen-3-ylmethyl)pyrazole-4-carboxamide
CID 55859706
N-[benzyl(methyl)sulfamoyl]-1-(4-bromophenyl)-3,5-dimethylpyrazole-4-carboxamide
CID 112839290
1-(4-fluorophenyl)-3,5-dimethyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)pyrazole-4-carboxamide
CID 46512755
N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 51150933
N-[3-(2-methoxyethoxy)propyl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 134029697
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 19333164

Frequently Asked Questions

What is the IUPAC name of N-(2-anilino-3-methylbutyl)-1-(4-bromophenyl)-3,5-dimethylpyrazole-4-carboxamide?
The IUPAC name of N-(2-anilino-3-methylbutyl)-1-(4-bromophenyl)-3,5-dimethylpyrazole-4-carboxamide (CID 55859564) is N-(2-anilino-3-methylbutyl)-1-(4-bromophenyl)-3,5-dimethylpyrazole-4-carboxamide.
What is the SMILES notation for N-(2-anilino-3-methylbutyl)-1-(4-bromophenyl)-3,5-dimethylpyrazole-4-carboxamide?
The canonical SMILES for N-(2-anilino-3-methylbutyl)-1-(4-bromophenyl)-3,5-dimethylpyrazole-4-carboxamide is Cc1nn(-c2ccc(Br)cc2)c(C)c1C(=O)NCC(Nc1ccccc1)C(C)C.
What is the InChIKey of N-(2-anilino-3-methylbutyl)-1-(4-bromophenyl)-3,5-dimethylpyrazole-4-carboxamide?
The InChIKey is UTCJCAVXHJEQQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BrN4O/c1-15(2)21(26-19-8-6-5-7-9-19)14-25-23(29)22-16(3)27-28(17(22)4)20-12-10-18(24)11-13-20/h5-13,15,21,26H,14H2,1-4H3,(H,25,29).
What are the key properties of N-(2-anilino-3-methylbutyl)-1-(4-bromophenyl)-3,5-dimethylpyrazole-4-carboxamide?
N-(2-anilino-3-methylbutyl)-1-(4-bromophenyl)-3,5-dimethylpyrazole-4-carboxamide has a molecular weight of 455.40 g/mol, XLogP of 5.12, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-anilino-3-methylbutyl)-1-(4-bromophenyl)-3,5-dimethylpyrazole-4-carboxamide is sourced from PubChem (CID 55859564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).