3-(4-bromophenyl)-N-cycloheptyl-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide

C24H26BrCl2N3O — CID 57452986

IUPAC3-(4-bromophenyl)-N-cycloheptyl-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide
SMILESCC1C(C(=O)NC2CCCCCC2)=NN(c2ccc(Cl)cc2Cl)C1c1ccc(Br)cc1
InChIInChI=1S/C24H26BrCl2N3O/c1-15-22(24(31)28-19-6-4-2-3-5-7-19)29-30(21-13-12-18(26)14-20(21)27)23(15)16-8-10-17(25)11-9-16/h8-15,19,23H,2-7H2,1H3,(H,28,31)
InChIKeyBHLXKOGTFQWLLZ-UHFFFAOYSA-N
MW523.30 g/mol
LogP7.15
Rot. Bonds4

About 3-(4-bromophenyl)-N-cycloheptyl-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide

3-(4-bromophenyl)-N-cycloheptyl-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide (PubChem CID 57452986) has the molecular formula C24H26BrCl2N3O and a molecular weight of 523.30 g/mol. Its IUPAC name is 3-(4-bromophenyl)-N-cycloheptyl-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(4-bromophenyl)-N-cycloheptyl-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide
PubChem CID57452986
Molecular FormulaC24H26BrCl2N3O
Molecular Weight523.30 g/mol
Exact Mass521.06
IUPAC Name3-(4-bromophenyl)-N-cycloheptyl-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide
SMILESCC1C(C(=O)NC2CCCCCC2)=NN(c2ccc(Cl)cc2Cl)C1c1ccc(Br)cc1
InChIInChI=1S/C24H26BrCl2N3O/c1-15-22(24(31)28-19-6-4-2-3-5-7-19)29-30(21-13-12-18(26)14-20(21)27)23(15)16-8-10-17(25)11-9-16/h8-15,19,23H,2-7H2,1H3,(H,28,31)
InChIKeyBHLXKOGTFQWLLZ-UHFFFAOYSA-N
XLogP7.15
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.30
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,4R)-N-cyclohexyl-2-(2,4-dichlorophenyl)-3-(4-hydroxyphenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide
CID 143395361
(3R,4R)-3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]-4-methyl-3,4-dihydropyrazole-5-carboxamide
CID 59850334
N-(4-tert-butylcyclohexyl)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide
CID 69111859
(3S,4S)-N-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide;hydrochloride
CID 68906624
(3S,4R)-3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxylic acid
CID 66705688
(3S,4S)-2-(2,4-dichlorophenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]-3-(4-hydroxyphenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide
CID 59850328
(3R,4R)-N-(azocan-1-yl)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide;hydrochloride
CID 158469376
5-N-cyclopentyl-2-(2,4-dichlorophenyl)-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazole-4,5-dicarboxamide
CID 44545342
(3S,4S)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N-(2,6-dimethylpiperidin-1-yl)-4-methyl-3,4-dihydropyrazole-5-carboxamide;hydrochloride
CID 51346993
(3R,4S)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-N-(1-methylpiperidin-1-ium-1-yl)-3,4-dihydropyrazole-5-carboxamide
CID 69335337
(3S,4R)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-N-(4-methylpiperidin-1-yl)-3,4-dihydropyrazole-5-carboxamide
CID 15986459
5-N-cyclopentyl-2-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazole-4,5-dicarboxamide
CID 44545224

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-N-cycloheptyl-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide?
The IUPAC name of 3-(4-bromophenyl)-N-cycloheptyl-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide (CID 57452986) is 3-(4-bromophenyl)-N-cycloheptyl-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide.
What is the SMILES notation for 3-(4-bromophenyl)-N-cycloheptyl-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide?
The canonical SMILES for 3-(4-bromophenyl)-N-cycloheptyl-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide is CC1C(C(=O)NC2CCCCCC2)=NN(c2ccc(Cl)cc2Cl)C1c1ccc(Br)cc1.
What is the InChIKey of 3-(4-bromophenyl)-N-cycloheptyl-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide?
The InChIKey is BHLXKOGTFQWLLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BrCl2N3O/c1-15-22(24(31)28-19-6-4-2-3-5-7-19)29-30(21-13-12-18(26)14-20(21)27)23(15)16-8-10-17(25)11-9-16/h8-15,19,23H,2-7H2,1H3,(H,28,31).
What are the key properties of 3-(4-bromophenyl)-N-cycloheptyl-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide?
3-(4-bromophenyl)-N-cycloheptyl-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide has a molecular weight of 523.30 g/mol, XLogP of 7.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-N-cycloheptyl-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide is sourced from PubChem (CID 57452986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).