N-(azocan-1-yl)-2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxamide

C23H25Cl2FN4O — CID 58326368

IUPACN-(azocan-1-yl)-2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxamide
SMILESO=C(NN1CCCCCCC1)C1=NN(c2ccc(Cl)cc2Cl)C(c2ccc(F)cc2)C1
InChIInChI=1S/C23H25Cl2FN4O/c24-17-8-11-21(19(25)14-17)30-22(16-6-9-18(26)10-7-16)15-20(27-30)23(31)28-29-12-4-2-1-3-5-13-29/h6-11,14,22H,1-5,12-13,15H2,(H,28,31)
InChIKeyQEHMYIOSNTXIRB-UHFFFAOYSA-N
MW463.38 g/mol
LogP5.74
Rot. Bonds4

About N-(azocan-1-yl)-2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxamide

N-(azocan-1-yl)-2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxamide (PubChem CID 58326368) has the molecular formula C23H25Cl2FN4O and a molecular weight of 463.38 g/mol. Its IUPAC name is N-(azocan-1-yl)-2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(azocan-1-yl)-2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxamide
PubChem CID58326368
Molecular FormulaC23H25Cl2FN4O
Molecular Weight463.38 g/mol
Exact Mass462.14
IUPAC NameN-(azocan-1-yl)-2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxamide
SMILESO=C(NN1CCCCCCC1)C1=NN(c2ccc(Cl)cc2Cl)C(c2ccc(F)cc2)C1
InChIInChI=1S/C23H25Cl2FN4O/c24-17-8-11-21(19(25)14-17)30-22(16-6-9-18(26)10-7-16)15-20(27-30)23(31)28-29-12-4-2-1-3-5-13-29/h6-11,14,22H,1-5,12-13,15H2,(H,28,31)
InChIKeyQEHMYIOSNTXIRB-UHFFFAOYSA-N
XLogP5.74
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.38
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(azocan-1-yl)-2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxamide?
The IUPAC name of N-(azocan-1-yl)-2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxamide (CID 58326368) is N-(azocan-1-yl)-2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxamide.
What is the SMILES notation for N-(azocan-1-yl)-2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxamide?
The canonical SMILES for N-(azocan-1-yl)-2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxamide is O=C(NN1CCCCCCC1)C1=NN(c2ccc(Cl)cc2Cl)C(c2ccc(F)cc2)C1.
What is the InChIKey of N-(azocan-1-yl)-2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxamide?
The InChIKey is QEHMYIOSNTXIRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl2FN4O/c24-17-8-11-21(19(25)14-17)30-22(16-6-9-18(26)10-7-16)15-20(27-30)23(31)28-29-12-4-2-1-3-5-13-29/h6-11,14,22H,1-5,12-13,15H2,(H,28,31).
What are the key properties of N-(azocan-1-yl)-2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxamide?
N-(azocan-1-yl)-2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxamide has a molecular weight of 463.38 g/mol, XLogP of 5.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(azocan-1-yl)-2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxamide is sourced from PubChem (CID 58326368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).