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

C23H25BrClN3O — CID 143395222

IUPAC3-(4-bromophenyl)-2-(2-chlorophenyl)-N-cycloheptyl-3,4-dihydropyrazole-5-carboxamide
SMILESO=C(NC1CCCCCC1)C1=NN(c2ccccc2Cl)C(c2ccc(Br)cc2)C1
InChIInChI=1S/C23H25BrClN3O/c24-17-13-11-16(12-14-17)22-15-20(23(29)26-18-7-3-1-2-4-8-18)27-28(22)21-10-6-5-9-19(21)25/h5-6,9-14,18,22H,1-4,7-8,15H2,(H,26,29)
InChIKeySNAJDYVVHXMMQG-UHFFFAOYSA-N
MW474.83 g/mol
LogP6.25
Rot. Bonds4

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

3-(4-bromophenyl)-2-(2-chlorophenyl)-N-cycloheptyl-3,4-dihydropyrazole-5-carboxamide (PubChem CID 143395222) has the molecular formula C23H25BrClN3O and a molecular weight of 474.83 g/mol. Its IUPAC name is 3-(4-bromophenyl)-2-(2-chlorophenyl)-N-cycloheptyl-3,4-dihydropyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(4-bromophenyl)-2-(2-chlorophenyl)-N-cycloheptyl-3,4-dihydropyrazole-5-carboxamide
PubChem CID143395222
Molecular FormulaC23H25BrClN3O
Molecular Weight474.83 g/mol
Exact Mass473.09
IUPAC Name3-(4-bromophenyl)-2-(2-chlorophenyl)-N-cycloheptyl-3,4-dihydropyrazole-5-carboxamide
SMILESO=C(NC1CCCCCC1)C1=NN(c2ccccc2Cl)C(c2ccc(Br)cc2)C1
InChIInChI=1S/C23H25BrClN3O/c24-17-13-11-16(12-14-17)22-15-20(23(29)26-18-7-3-1-2-4-8-18)27-28(22)21-10-6-5-9-19(21)25/h5-6,9-14,18,22H,1-4,7-8,15H2,(H,26,29)
InChIKeySNAJDYVVHXMMQG-UHFFFAOYSA-N
XLogP6.25
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.83
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-2-(2-chlorophenyl)-N-cycloheptyl-3,4-dihydropyrazole-5-carboxamide?
The IUPAC name of 3-(4-bromophenyl)-2-(2-chlorophenyl)-N-cycloheptyl-3,4-dihydropyrazole-5-carboxamide (CID 143395222) is 3-(4-bromophenyl)-2-(2-chlorophenyl)-N-cycloheptyl-3,4-dihydropyrazole-5-carboxamide.
What is the SMILES notation for 3-(4-bromophenyl)-2-(2-chlorophenyl)-N-cycloheptyl-3,4-dihydropyrazole-5-carboxamide?
The canonical SMILES for 3-(4-bromophenyl)-2-(2-chlorophenyl)-N-cycloheptyl-3,4-dihydropyrazole-5-carboxamide is O=C(NC1CCCCCC1)C1=NN(c2ccccc2Cl)C(c2ccc(Br)cc2)C1.
What is the InChIKey of 3-(4-bromophenyl)-2-(2-chlorophenyl)-N-cycloheptyl-3,4-dihydropyrazole-5-carboxamide?
The InChIKey is SNAJDYVVHXMMQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrClN3O/c24-17-13-11-16(12-14-17)22-15-20(23(29)26-18-7-3-1-2-4-8-18)27-28(22)21-10-6-5-9-19(21)25/h5-6,9-14,18,22H,1-4,7-8,15H2,(H,26,29).
What are the key properties of 3-(4-bromophenyl)-2-(2-chlorophenyl)-N-cycloheptyl-3,4-dihydropyrazole-5-carboxamide?
3-(4-bromophenyl)-2-(2-chlorophenyl)-N-cycloheptyl-3,4-dihydropyrazole-5-carboxamide has a molecular weight of 474.83 g/mol, XLogP of 6.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-2-(2-chlorophenyl)-N-cycloheptyl-3,4-dihydropyrazole-5-carboxamide is sourced from PubChem (CID 143395222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).