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

C23H24Cl2FN3O — CID 23654025

IUPACN-cycloheptyl-2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxamide
SMILESO=C(NC1CCCCCC1)C1=NN(c2ccc(Cl)cc2Cl)C(c2ccc(F)cc2)C1
InChIInChI=1S/C23H24Cl2FN3O/c24-16-9-12-21(19(25)13-16)29-22(15-7-10-17(26)11-8-15)14-20(28-29)23(30)27-18-5-3-1-2-4-6-18/h7-13,18,22H,1-6,14H2,(H,27,30)
InChIKeyWQHYTRJPLHRGTJ-UHFFFAOYSA-N
MW448.37 g/mol
LogP6.28
Rot. Bonds4

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

N-cycloheptyl-2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxamide (PubChem CID 23654025) has the molecular formula C23H24Cl2FN3O and a molecular weight of 448.37 g/mol. Its IUPAC name is N-cycloheptyl-2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxamide.

Molecular Properties

Compound NameN-cycloheptyl-2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxamide
PubChem CID23654025
Molecular FormulaC23H24Cl2FN3O
Molecular Weight448.37 g/mol
Exact Mass447.13
IUPAC NameN-cycloheptyl-2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxamide
SMILESO=C(NC1CCCCCC1)C1=NN(c2ccc(Cl)cc2Cl)C(c2ccc(F)cc2)C1
InChIInChI=1S/C23H24Cl2FN3O/c24-16-9-12-21(19(25)13-16)29-22(15-7-10-17(26)11-8-15)14-20(28-29)23(30)27-18-5-3-1-2-4-6-18/h7-13,18,22H,1-6,14H2,(H,27,30)
InChIKeyWQHYTRJPLHRGTJ-UHFFFAOYSA-N
XLogP6.28
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.37
LogP ≤ 56.28
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)-3,4-dihydropyrazole-5-carboxamide?
The IUPAC name of N-cycloheptyl-2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxamide (CID 23654025) is N-cycloheptyl-2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxamide.
What is the SMILES notation for N-cycloheptyl-2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxamide?
The canonical SMILES for N-cycloheptyl-2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxamide is O=C(NC1CCCCCC1)C1=NN(c2ccc(Cl)cc2Cl)C(c2ccc(F)cc2)C1.
What is the InChIKey of N-cycloheptyl-2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxamide?
The InChIKey is WQHYTRJPLHRGTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24Cl2FN3O/c24-16-9-12-21(19(25)13-16)29-22(15-7-10-17(26)11-8-15)14-20(28-29)23(30)27-18-5-3-1-2-4-6-18/h7-13,18,22H,1-6,14H2,(H,27,30).
What are the key properties of N-cycloheptyl-2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxamide?
N-cycloheptyl-2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxamide has a molecular weight of 448.37 g/mol, XLogP of 6.28, 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)-3,4-dihydropyrazole-5-carboxamide is sourced from PubChem (CID 23654025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).