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

C24H26Cl2FN3O — CID 57452987

IUPACN-cycloheptyl-2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide
SMILESCC1C(C(=O)NC2CCCCCC2)=NN(c2ccc(Cl)cc2Cl)C1c1ccc(F)cc1
InChIInChI=1S/C24H26Cl2FN3O/c1-15-22(24(31)28-19-6-4-2-3-5-7-19)29-30(21-13-10-17(25)14-20(21)26)23(15)16-8-11-18(27)12-9-16/h8-15,19,23H,2-7H2,1H3,(H,28,31)
InChIKeyGUNFOCJDLNHVJB-UHFFFAOYSA-N
MW462.40 g/mol
LogP6.52
Rot. Bonds4

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

N-cycloheptyl-2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide (PubChem CID 57452987) has the molecular formula C24H26Cl2FN3O and a molecular weight of 462.40 g/mol. Its IUPAC name is N-cycloheptyl-2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide.

Molecular Properties

Compound NameN-cycloheptyl-2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide
PubChem CID57452987
Molecular FormulaC24H26Cl2FN3O
Molecular Weight462.40 g/mol
Exact Mass461.14
IUPAC NameN-cycloheptyl-2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide
SMILESCC1C(C(=O)NC2CCCCCC2)=NN(c2ccc(Cl)cc2Cl)C1c1ccc(F)cc1
InChIInChI=1S/C24H26Cl2FN3O/c1-15-22(24(31)28-19-6-4-2-3-5-7-19)29-30(21-13-10-17(25)14-20(21)26)23(15)16-8-11-18(27)12-9-16/h8-15,19,23H,2-7H2,1H3,(H,28,31)
InChIKeyGUNFOCJDLNHVJB-UHFFFAOYSA-N
XLogP6.52
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.40
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-cycloheptyl-2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide?
The IUPAC name of N-cycloheptyl-2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide (CID 57452987) is N-cycloheptyl-2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide.
What is the SMILES notation for N-cycloheptyl-2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide?
The canonical SMILES for N-cycloheptyl-2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide is CC1C(C(=O)NC2CCCCCC2)=NN(c2ccc(Cl)cc2Cl)C1c1ccc(F)cc1.
What is the InChIKey of N-cycloheptyl-2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide?
The InChIKey is GUNFOCJDLNHVJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26Cl2FN3O/c1-15-22(24(31)28-19-6-4-2-3-5-7-19)29-30(21-13-10-17(25)14-20(21)26)23(15)16-8-11-18(27)12-9-16/h8-15,19,23H,2-7H2,1H3,(H,28,31).
What are the key properties of N-cycloheptyl-2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide?
N-cycloheptyl-2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide has a molecular weight of 462.40 g/mol, XLogP of 6.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cycloheptyl-2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide is sourced from PubChem (CID 57452987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).