phenyl N-[4-cyano-1-(2,3,4-trichlorophenyl)pyrazol-5-yl]-N-phenoxycarbonylcarbamate

C24H13Cl3N4O4 — CID 13127534

IUPACphenyl N-[4-cyano-1-(2,3,4-trichlorophenyl)pyrazol-5-yl]-N-phenoxycarbonylcarbamate
SMILESN#Cc1cnn(-c2ccc(Cl)c(Cl)c2Cl)c1N(C(=O)Oc1ccccc1)C(=O)Oc1ccccc1
InChIInChI=1S/C24H13Cl3N4O4/c25-18-11-12-19(21(27)20(18)26)31-22(15(13-28)14-29-31)30(23(32)34-16-7-3-1-4-8-16)24(33)35-17-9-5-2-6-10-17/h1-12,14H
InChIKeyGEUXKFFOCJWRAA-UHFFFAOYSA-N
MW527.75 g/mol
LogP6.91
Rot. Bonds4

About phenyl N-[4-cyano-1-(2,3,4-trichlorophenyl)pyrazol-5-yl]-N-phenoxycarbonylcarbamate

phenyl N-[4-cyano-1-(2,3,4-trichlorophenyl)pyrazol-5-yl]-N-phenoxycarbonylcarbamate (PubChem CID 13127534) has the molecular formula C24H13Cl3N4O4 and a molecular weight of 527.75 g/mol. Its IUPAC name is phenyl N-[4-cyano-1-(2,3,4-trichlorophenyl)pyrazol-5-yl]-N-phenoxycarbonylcarbamate.

Molecular Properties

Compound Namephenyl N-[4-cyano-1-(2,3,4-trichlorophenyl)pyrazol-5-yl]-N-phenoxycarbonylcarbamate
PubChem CID13127534
Molecular FormulaC24H13Cl3N4O4
Molecular Weight527.75 g/mol
Exact Mass526.00
IUPAC Namephenyl N-[4-cyano-1-(2,3,4-trichlorophenyl)pyrazol-5-yl]-N-phenoxycarbonylcarbamate
SMILESN#Cc1cnn(-c2ccc(Cl)c(Cl)c2Cl)c1N(C(=O)Oc1ccccc1)C(=O)Oc1ccccc1
InChIInChI=1S/C24H13Cl3N4O4/c25-18-11-12-19(21(27)20(18)26)31-22(15(13-28)14-29-31)30(23(32)34-16-7-3-1-4-8-16)24(33)35-17-9-5-2-6-10-17/h1-12,14H
InChIKeyGEUXKFFOCJWRAA-UHFFFAOYSA-N
XLogP6.91
TPSA97.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.75
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze phenyl N-[4-cyano-1-(2,3,4-trichlorophenyl)pyrazol-5-yl]-N-phenoxycarbonylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl N-[4-cyano-1-(2,3,4-trichlorophenyl)pyrazol-5-yl]-N-(2-methylpropanoyl)carbamate
CID 13127637
N-butan-2-yl-N-[4-cyano-1-(2,3,4-trichlorophenyl)pyrazol-5-yl]acetamide
CID 13281467
5-(dipropylamino)-1-(2,3,4-trichlorophenyl)pyrazole-4-carbonitrile
CID 13281453
5-(2,5-dihydroxypyrrol-1-yl)-1-(2,3,4-trichlorophenyl)pyrazole-4-carbonitrile
CID 54503987
N-acetyl-N-[1-(2-chloro-4-methylphenyl)-4-cyanopyrazol-5-yl]acetamide
CID 13127638
ethyl 2-[[4-cyano-1-(2,3,4-trichlorophenyl)pyrazol-5-yl]amino]acetate
CID 13281455
4-chloro-N-[4-cyano-1-(2,3,4-trichlorophenyl)pyrazol-5-yl]pentanamide
CID 13127641
phenyl N-(4-cyano-1-methylpyrazol-5-yl)carbamate
CID 79503955
5-(3-methylbutylamino)-1-(2,3,4-trichlorophenyl)pyrazole-4-carbonitrile
CID 70523378
1-(2-chlorophenyl)-5-fluoropyrazole-4-carbonitrile
CID 56956020
5-amino-1-(2,3-dichloro-4-ethylphenyl)pyrazole-4-carbonitrile
CID 13127515
methyl 3-amino-4-cyano-1-(2,3,4-trichlorophenyl)pyrrole-2-carboxylate
CID 168546160

Frequently Asked Questions

What is the IUPAC name of phenyl N-[4-cyano-1-(2,3,4-trichlorophenyl)pyrazol-5-yl]-N-phenoxycarbonylcarbamate?
The IUPAC name of phenyl N-[4-cyano-1-(2,3,4-trichlorophenyl)pyrazol-5-yl]-N-phenoxycarbonylcarbamate (CID 13127534) is phenyl N-[4-cyano-1-(2,3,4-trichlorophenyl)pyrazol-5-yl]-N-phenoxycarbonylcarbamate.
What is the SMILES notation for phenyl N-[4-cyano-1-(2,3,4-trichlorophenyl)pyrazol-5-yl]-N-phenoxycarbonylcarbamate?
The canonical SMILES for phenyl N-[4-cyano-1-(2,3,4-trichlorophenyl)pyrazol-5-yl]-N-phenoxycarbonylcarbamate is N#Cc1cnn(-c2ccc(Cl)c(Cl)c2Cl)c1N(C(=O)Oc1ccccc1)C(=O)Oc1ccccc1.
What is the InChIKey of phenyl N-[4-cyano-1-(2,3,4-trichlorophenyl)pyrazol-5-yl]-N-phenoxycarbonylcarbamate?
The InChIKey is GEUXKFFOCJWRAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H13Cl3N4O4/c25-18-11-12-19(21(27)20(18)26)31-22(15(13-28)14-29-31)30(23(32)34-16-7-3-1-4-8-16)24(33)35-17-9-5-2-6-10-17/h1-12,14H.
What are the key properties of phenyl N-[4-cyano-1-(2,3,4-trichlorophenyl)pyrazol-5-yl]-N-phenoxycarbonylcarbamate?
phenyl N-[4-cyano-1-(2,3,4-trichlorophenyl)pyrazol-5-yl]-N-phenoxycarbonylcarbamate has a molecular weight of 527.75 g/mol, XLogP of 6.91, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-[4-cyano-1-(2,3,4-trichlorophenyl)pyrazol-5-yl]-N-phenoxycarbonylcarbamate is sourced from PubChem (CID 13127534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).