2-[5-(4-chlorophenyl)-2-[N-[2-(4-chlorophenyl)ethyl]-C-[(cyanoamino)methyl]carbonimidoyl]-3,4-dihydropyrazol-4-yl]ethyl-methylcarbamic acid

C24H26Cl2N6O2 — CID 91513513

IUPAC2-[5-(4-chlorophenyl)-2-[N-[2-(4-chlorophenyl)ethyl]-C-[(cyanoamino)methyl]carbonimidoyl]-3,4-dihydropyrazol-4-yl]ethyl-methylcarbamic acid
SMILESCN(CCC1CN(/C(CNC#N)=N/CCc2ccc(Cl)cc2)N=C1c1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C24H26Cl2N6O2/c1-31(24(33)34)13-11-19-15-32(30-23(19)18-4-8-21(26)9-5-18)22(14-28-16-27)29-12-10-17-2-6-20(25)7-3-17/h2-9,19,28H,10-15H2,1H3,(H,33,34)/b29-22+
InChIKeySECFWZOHOHKPPI-QUPMIFSKSA-N
MW501.42 g/mol
LogP4.34
Rot. Bonds9

About 2-[5-(4-chlorophenyl)-2-[N-[2-(4-chlorophenyl)ethyl]-C-[(cyanoamino)methyl]carbonimidoyl]-3,4-dihydropyrazol-4-yl]ethyl-methylcarbamic acid

2-[5-(4-chlorophenyl)-2-[N-[2-(4-chlorophenyl)ethyl]-C-[(cyanoamino)methyl]carbonimidoyl]-3,4-dihydropyrazol-4-yl]ethyl-methylcarbamic acid (PubChem CID 91513513) has the molecular formula C24H26Cl2N6O2 and a molecular weight of 501.42 g/mol. Its IUPAC name is 2-[5-(4-chlorophenyl)-2-[N-[2-(4-chlorophenyl)ethyl]-C-[(cyanoamino)methyl]carbonimidoyl]-3,4-dihydropyrazol-4-yl]ethyl-methylcarbamic acid.

Molecular Properties

Compound Name2-[5-(4-chlorophenyl)-2-[N-[2-(4-chlorophenyl)ethyl]-C-[(cyanoamino)methyl]carbonimidoyl]-3,4-dihydropyrazol-4-yl]ethyl-methylcarbamic acid
PubChem CID91513513
Molecular FormulaC24H26Cl2N6O2
Molecular Weight501.42 g/mol
Exact Mass500.15
IUPAC Name2-[5-(4-chlorophenyl)-2-[N-[2-(4-chlorophenyl)ethyl]-C-[(cyanoamino)methyl]carbonimidoyl]-3,4-dihydropyrazol-4-yl]ethyl-methylcarbamic acid
SMILESCN(CCC1CN(/C(CNC#N)=N/CCc2ccc(Cl)cc2)N=C1c1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C24H26Cl2N6O2/c1-31(24(33)34)13-11-19-15-32(30-23(19)18-4-8-21(26)9-5-18)22(14-28-16-27)29-12-10-17-2-6-20(25)7-3-17/h2-9,19,28H,10-15H2,1H3,(H,33,34)/b29-22+
InChIKeySECFWZOHOHKPPI-QUPMIFSKSA-N
XLogP4.34
TPSA104.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.42
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 2-[5-(4-chlorophenyl)-2-[N-[2-(4-chlorophenyl)ethyl]-C-[(cyanoamino)methyl]carbonimidoyl]-3,4-dihydropyrazol-4-yl]ethyl-methylcarbamic acid?
The IUPAC name of 2-[5-(4-chlorophenyl)-2-[N-[2-(4-chlorophenyl)ethyl]-C-[(cyanoamino)methyl]carbonimidoyl]-3,4-dihydropyrazol-4-yl]ethyl-methylcarbamic acid (CID 91513513) is 2-[5-(4-chlorophenyl)-2-[N-[2-(4-chlorophenyl)ethyl]-C-[(cyanoamino)methyl]carbonimidoyl]-3,4-dihydropyrazol-4-yl]ethyl-methylcarbamic acid.
What is the SMILES notation for 2-[5-(4-chlorophenyl)-2-[N-[2-(4-chlorophenyl)ethyl]-C-[(cyanoamino)methyl]carbonimidoyl]-3,4-dihydropyrazol-4-yl]ethyl-methylcarbamic acid?
The canonical SMILES for 2-[5-(4-chlorophenyl)-2-[N-[2-(4-chlorophenyl)ethyl]-C-[(cyanoamino)methyl]carbonimidoyl]-3,4-dihydropyrazol-4-yl]ethyl-methylcarbamic acid is CN(CCC1CN(/C(CNC#N)=N/CCc2ccc(Cl)cc2)N=C1c1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of 2-[5-(4-chlorophenyl)-2-[N-[2-(4-chlorophenyl)ethyl]-C-[(cyanoamino)methyl]carbonimidoyl]-3,4-dihydropyrazol-4-yl]ethyl-methylcarbamic acid?
The InChIKey is SECFWZOHOHKPPI-QUPMIFSKSA-N. The full InChI is InChI=1S/C24H26Cl2N6O2/c1-31(24(33)34)13-11-19-15-32(30-23(19)18-4-8-21(26)9-5-18)22(14-28-16-27)29-12-10-17-2-6-20(25)7-3-17/h2-9,19,28H,10-15H2,1H3,(H,33,34)/b29-22+.
What are the key properties of 2-[5-(4-chlorophenyl)-2-[N-[2-(4-chlorophenyl)ethyl]-C-[(cyanoamino)methyl]carbonimidoyl]-3,4-dihydropyrazol-4-yl]ethyl-methylcarbamic acid?
2-[5-(4-chlorophenyl)-2-[N-[2-(4-chlorophenyl)ethyl]-C-[(cyanoamino)methyl]carbonimidoyl]-3,4-dihydropyrazol-4-yl]ethyl-methylcarbamic acid has a molecular weight of 501.42 g/mol, XLogP of 4.34, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-chlorophenyl)-2-[N-[2-(4-chlorophenyl)ethyl]-C-[(cyanoamino)methyl]carbonimidoyl]-3,4-dihydropyrazol-4-yl]ethyl-methylcarbamic acid is sourced from PubChem (CID 91513513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).