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

C16H13ClIN3O — CID 3039558

IUPAC5-(4-chlorophenyl)-N-(4-iodophenyl)-3,4-dihydropyrazole-2-carboxamide
SMILESO=C(Nc1ccc(I)cc1)N1CCC(c2ccc(Cl)cc2)=N1
InChIInChI=1S/C16H13ClIN3O/c17-12-3-1-11(2-4-12)15-9-10-21(20-15)16(22)19-14-7-5-13(18)6-8-14/h1-8H,9-10H2,(H,19,22)
InChIKeyRKPPSLIIWPOPLH-UHFFFAOYSA-N
MW425.66 g/mol
LogP4.59
Rot. Bonds2

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

5-(4-chlorophenyl)-N-(4-iodophenyl)-3,4-dihydropyrazole-2-carboxamide (PubChem CID 3039558) has the molecular formula C16H13ClIN3O and a molecular weight of 425.66 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-N-(4-iodophenyl)-3,4-dihydropyrazole-2-carboxamide.

Molecular Properties

Compound Name5-(4-chlorophenyl)-N-(4-iodophenyl)-3,4-dihydropyrazole-2-carboxamide
PubChem CID3039558
Molecular FormulaC16H13ClIN3O
Molecular Weight425.66 g/mol
Exact Mass424.98
IUPAC Name5-(4-chlorophenyl)-N-(4-iodophenyl)-3,4-dihydropyrazole-2-carboxamide
SMILESO=C(Nc1ccc(I)cc1)N1CCC(c2ccc(Cl)cc2)=N1
InChIInChI=1S/C16H13ClIN3O/c17-12-3-1-11(2-4-12)15-9-10-21(20-15)16(22)19-14-7-5-13(18)6-8-14/h1-8H,9-10H2,(H,19,22)
InChIKeyRKPPSLIIWPOPLH-UHFFFAOYSA-N
XLogP4.59
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.66
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-(4-Chlorophenyl)-1-(4-chlorophenylcarbamoyl)-2-pyrazoline
CID 162606
N,3-Bis(4-chlorophenyl)-4,5-dihydro-4-phenyl-1H-pyrazole-1-carboxamide
CID 173664
1H-Pyrazole-1-carboxamide, 4,5-dihydro-N,3,4-tris(4-chlorophenyl)-
CID 3042082
1H-Pyrazole-1-carboxamide, 4,5-dihydro-3-(4-chlorophenyl)-4-phenyl-N-(4-(trifluoromethyl)phenyl)-
CID 3042085
N-(3-chlorophenyl)-3-phenyl-3,4-dihydropyrazole-2-carboxamide
CID 3670283
N-(4-chlorophenyl)-5-phenyl-4,5-dihydro-1H-pyrazole-1-carboxamide
CID 3835788
N-(4-fluorophenyl)-3-methyl-5-phenyl-3,4-dihydropyrazole-2-carboxamide
CID 134153846
N-(3,4-dichlorophenyl)-5-phenyl-4,5-dihydro-1H-pyrazole-1-carboxamide
CID 2949619
4-chlorobenzaldehyde N-phenylsemicarbazone
CID 6862758
1H-Pyrazole-1-carboxamide, 4,5-dihydro-3-(4-chlorophenyl)-N-(4-cyanophenyl)-4-phenyl-
CID 3042086
1H-Pyrazole-1-carboxamide, 4,5-dihydro-3-(4-chlorophenyl)-4-phenyl-N-(3-(trifluoromethyl)phenyl)-
CID 3042084
5-(4-chloro-3-methylphenyl)-4-[(4-methylphenyl)methyl]-N-phenyl-3,4-dihydropyrazole-2-carboxamide
CID 71451171

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-N-(4-iodophenyl)-3,4-dihydropyrazole-2-carboxamide?
The IUPAC name of 5-(4-chlorophenyl)-N-(4-iodophenyl)-3,4-dihydropyrazole-2-carboxamide (CID 3039558) is 5-(4-chlorophenyl)-N-(4-iodophenyl)-3,4-dihydropyrazole-2-carboxamide.
What is the SMILES notation for 5-(4-chlorophenyl)-N-(4-iodophenyl)-3,4-dihydropyrazole-2-carboxamide?
The canonical SMILES for 5-(4-chlorophenyl)-N-(4-iodophenyl)-3,4-dihydropyrazole-2-carboxamide is O=C(Nc1ccc(I)cc1)N1CCC(c2ccc(Cl)cc2)=N1.
What is the InChIKey of 5-(4-chlorophenyl)-N-(4-iodophenyl)-3,4-dihydropyrazole-2-carboxamide?
The InChIKey is RKPPSLIIWPOPLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClIN3O/c17-12-3-1-11(2-4-12)15-9-10-21(20-15)16(22)19-14-7-5-13(18)6-8-14/h1-8H,9-10H2,(H,19,22).
What are the key properties of 5-(4-chlorophenyl)-N-(4-iodophenyl)-3,4-dihydropyrazole-2-carboxamide?
5-(4-chlorophenyl)-N-(4-iodophenyl)-3,4-dihydropyrazole-2-carboxamide has a molecular weight of 425.66 g/mol, XLogP of 4.59, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-N-(4-iodophenyl)-3,4-dihydropyrazole-2-carboxamide is sourced from PubChem (CID 3039558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).