1-(2-chlorophenyl)-5-(4-chlorophenyl)-N-cyano-N'-cyclohexyl-4-methylpyrazole-3-carboximidamide

C24H23Cl2N5 — CID 118470309

IUPAC1-(2-chlorophenyl)-5-(4-chlorophenyl)-N-cyano-N'-cyclohexyl-4-methylpyrazole-3-carboximidamide
SMILESCc1c(/C(=N/C2CCCCC2)NC#N)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C24H23Cl2N5/c1-16-22(24(28-15-27)29-19-7-3-2-4-8-19)30-31(21-10-6-5-9-20(21)26)23(16)17-11-13-18(25)14-12-17/h5-6,9-14,19H,2-4,7-8H2,1H3,(H,28,29)
InChIKeyINFNXFUKLSRNJS-UHFFFAOYSA-N
MW452.39 g/mol
LogP6.30
Rot. Bonds4

About 1-(2-chlorophenyl)-5-(4-chlorophenyl)-N-cyano-N'-cyclohexyl-4-methylpyrazole-3-carboximidamide

1-(2-chlorophenyl)-5-(4-chlorophenyl)-N-cyano-N'-cyclohexyl-4-methylpyrazole-3-carboximidamide (PubChem CID 118470309) has the molecular formula C24H23Cl2N5 and a molecular weight of 452.39 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-5-(4-chlorophenyl)-N-cyano-N'-cyclohexyl-4-methylpyrazole-3-carboximidamide.

Molecular Properties

Compound Name1-(2-chlorophenyl)-5-(4-chlorophenyl)-N-cyano-N'-cyclohexyl-4-methylpyrazole-3-carboximidamide
PubChem CID118470309
Molecular FormulaC24H23Cl2N5
Molecular Weight452.39 g/mol
Exact Mass451.13
IUPAC Name1-(2-chlorophenyl)-5-(4-chlorophenyl)-N-cyano-N'-cyclohexyl-4-methylpyrazole-3-carboximidamide
SMILESCc1c(/C(=N/C2CCCCC2)NC#N)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C24H23Cl2N5/c1-16-22(24(28-15-27)29-19-7-3-2-4-8-19)30-31(21-10-6-5-9-20(21)26)23(16)17-11-13-18(25)14-12-17/h5-6,9-14,19H,2-4,7-8H2,1H3,(H,28,29)
InChIKeyINFNXFUKLSRNJS-UHFFFAOYSA-N
XLogP6.30
TPSA66.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.39
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-5-(4-chlorophenyl)-N-cyano-N'-cyclohexyl-4-methylpyrazole-3-carboximidamide?
The IUPAC name of 1-(2-chlorophenyl)-5-(4-chlorophenyl)-N-cyano-N'-cyclohexyl-4-methylpyrazole-3-carboximidamide (CID 118470309) is 1-(2-chlorophenyl)-5-(4-chlorophenyl)-N-cyano-N'-cyclohexyl-4-methylpyrazole-3-carboximidamide.
What is the SMILES notation for 1-(2-chlorophenyl)-5-(4-chlorophenyl)-N-cyano-N'-cyclohexyl-4-methylpyrazole-3-carboximidamide?
The canonical SMILES for 1-(2-chlorophenyl)-5-(4-chlorophenyl)-N-cyano-N'-cyclohexyl-4-methylpyrazole-3-carboximidamide is Cc1c(/C(=N/C2CCCCC2)NC#N)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1.
What is the InChIKey of 1-(2-chlorophenyl)-5-(4-chlorophenyl)-N-cyano-N'-cyclohexyl-4-methylpyrazole-3-carboximidamide?
The InChIKey is INFNXFUKLSRNJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl2N5/c1-16-22(24(28-15-27)29-19-7-3-2-4-8-19)30-31(21-10-6-5-9-20(21)26)23(16)17-11-13-18(25)14-12-17/h5-6,9-14,19H,2-4,7-8H2,1H3,(H,28,29).
What are the key properties of 1-(2-chlorophenyl)-5-(4-chlorophenyl)-N-cyano-N'-cyclohexyl-4-methylpyrazole-3-carboximidamide?
1-(2-chlorophenyl)-5-(4-chlorophenyl)-N-cyano-N'-cyclohexyl-4-methylpyrazole-3-carboximidamide has a molecular weight of 452.39 g/mol, XLogP of 6.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-5-(4-chlorophenyl)-N-cyano-N'-cyclohexyl-4-methylpyrazole-3-carboximidamide is sourced from PubChem (CID 118470309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).