N-[N-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-C-(2,3-dimethylbutyl)carbonimidoyl]-3-cyanobenzamide

C24H24ClN5O — CID 146899104

IUPACN-[N-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-C-(2,3-dimethylbutyl)carbonimidoyl]-3-cyanobenzamide
SMILESCC(C)C(C)C/C(=N\c1cc(-c2ccc(Cl)cc2)[nH]n1)NC(=O)c1cccc(C#N)c1
InChIInChI=1S/C24H24ClN5O/c1-15(2)16(3)11-22(28-24(31)19-6-4-5-17(12-19)14-26)27-23-13-21(29-30-23)18-7-9-20(25)10-8-18/h4-10,12-13,15-16H,11H2,1-3H3,(H2,27,28,29,30,31)
InChIKeyAUNKYIWCINXOCC-UHFFFAOYSA-N
MW433.94 g/mol
LogP5.74
Rot. Bonds6

About N-[N-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-C-(2,3-dimethylbutyl)carbonimidoyl]-3-cyanobenzamide

N-[N-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-C-(2,3-dimethylbutyl)carbonimidoyl]-3-cyanobenzamide (PubChem CID 146899104) has the molecular formula C24H24ClN5O and a molecular weight of 433.94 g/mol. Its IUPAC name is N-[N-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-C-(2,3-dimethylbutyl)carbonimidoyl]-3-cyanobenzamide.

Molecular Properties

Compound NameN-[N-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-C-(2,3-dimethylbutyl)carbonimidoyl]-3-cyanobenzamide
PubChem CID146899104
Molecular FormulaC24H24ClN5O
Molecular Weight433.94 g/mol
Exact Mass433.17
IUPAC NameN-[N-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-C-(2,3-dimethylbutyl)carbonimidoyl]-3-cyanobenzamide
SMILESCC(C)C(C)C/C(=N\c1cc(-c2ccc(Cl)cc2)[nH]n1)NC(=O)c1cccc(C#N)c1
InChIInChI=1S/C24H24ClN5O/c1-15(2)16(3)11-22(28-24(31)19-6-4-5-17(12-19)14-26)27-23-13-21(29-30-23)18-7-9-20(25)10-8-18/h4-10,12-13,15-16H,11H2,1-3H3,(H2,27,28,29,30,31)
InChIKeyAUNKYIWCINXOCC-UHFFFAOYSA-N
XLogP5.74
TPSA93.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.94
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-cyano-N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]benzamide
CID 126625746
N-[(3R)-1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-3-cyanobenzamide
CID 99741515
3-cyano-N-(5-pyridin-4-yl-1H-pyrazol-3-yl)benzamide
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3-cyano-N-[(2R)-3-methylbutan-2-yl]benzamide
CID 28831529
3-cyano-N-(3-methyl-2-propan-2-ylbutyl)benzamide
CID 102906072
N-(4-chlorophenyl)-3-cyanobenzamide
CID 1475891
3-cyano-N-[1-(2,4-dichlorophenyl)ethyl]benzamide
CID 4822223
3-cyano-N-(1-iodo-3-methylbutan-2-yl)benzamide
CID 107859806
3-cyano-N-[(1S)-1-(3,4-dichlorophenyl)ethyl]benzamide
CID 35905657
3-cyano-N-[3-methyl-1-(triazol-2-yl)butan-2-yl]benzamide
CID 119101658
N-(2-bromopropyl)-3-cyanobenzamide
CID 114308516

Frequently Asked Questions

What is the IUPAC name of N-[N-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-C-(2,3-dimethylbutyl)carbonimidoyl]-3-cyanobenzamide?
The IUPAC name of N-[N-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-C-(2,3-dimethylbutyl)carbonimidoyl]-3-cyanobenzamide (CID 146899104) is N-[N-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-C-(2,3-dimethylbutyl)carbonimidoyl]-3-cyanobenzamide.
What is the SMILES notation for N-[N-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-C-(2,3-dimethylbutyl)carbonimidoyl]-3-cyanobenzamide?
The canonical SMILES for N-[N-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-C-(2,3-dimethylbutyl)carbonimidoyl]-3-cyanobenzamide is CC(C)C(C)C/C(=N\c1cc(-c2ccc(Cl)cc2)[nH]n1)NC(=O)c1cccc(C#N)c1.
What is the InChIKey of N-[N-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-C-(2,3-dimethylbutyl)carbonimidoyl]-3-cyanobenzamide?
The InChIKey is AUNKYIWCINXOCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN5O/c1-15(2)16(3)11-22(28-24(31)19-6-4-5-17(12-19)14-26)27-23-13-21(29-30-23)18-7-9-20(25)10-8-18/h4-10,12-13,15-16H,11H2,1-3H3,(H2,27,28,29,30,31).
What are the key properties of N-[N-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-C-(2,3-dimethylbutyl)carbonimidoyl]-3-cyanobenzamide?
N-[N-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-C-(2,3-dimethylbutyl)carbonimidoyl]-3-cyanobenzamide has a molecular weight of 433.94 g/mol, XLogP of 5.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-C-(2,3-dimethylbutyl)carbonimidoyl]-3-cyanobenzamide is sourced from PubChem (CID 146899104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).