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

C15H12Cl4N4O — CID 13127641

IUPAC4-chloro-N-[4-cyano-1-(2,3,4-trichlorophenyl)pyrazol-5-yl]pentanamide
SMILESCC(Cl)CCC(=O)Nc1c(C#N)cnn1-c1ccc(Cl)c(Cl)c1Cl
InChIInChI=1S/C15H12Cl4N4O/c1-8(16)2-5-12(24)22-15-9(6-20)7-21-23(15)11-4-3-10(17)13(18)14(11)19/h3-4,7-8H,2,5H2,1H3,(H,22,24)
InChIKeyDFKSJJQXNSBRRU-UHFFFAOYSA-N
MW406.10 g/mol
LogP5.05
Rot. Bonds5

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

4-chloro-N-[4-cyano-1-(2,3,4-trichlorophenyl)pyrazol-5-yl]pentanamide (PubChem CID 13127641) has the molecular formula C15H12Cl4N4O and a molecular weight of 406.10 g/mol. Its IUPAC name is 4-chloro-N-[4-cyano-1-(2,3,4-trichlorophenyl)pyrazol-5-yl]pentanamide.

Molecular Properties

Compound Name4-chloro-N-[4-cyano-1-(2,3,4-trichlorophenyl)pyrazol-5-yl]pentanamide
PubChem CID13127641
Molecular FormulaC15H12Cl4N4O
Molecular Weight406.10 g/mol
Exact Mass403.98
IUPAC Name4-chloro-N-[4-cyano-1-(2,3,4-trichlorophenyl)pyrazol-5-yl]pentanamide
SMILESCC(Cl)CCC(=O)Nc1c(C#N)cnn1-c1ccc(Cl)c(Cl)c1Cl
InChIInChI=1S/C15H12Cl4N4O/c1-8(16)2-5-12(24)22-15-9(6-20)7-21-23(15)11-4-3-10(17)13(18)14(11)19/h3-4,7-8H,2,5H2,1H3,(H,22,24)
InChIKeyDFKSJJQXNSBRRU-UHFFFAOYSA-N
XLogP5.05
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.10
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(3-methylbutylamino)-1-(2,3,4-trichlorophenyl)pyrazole-4-carbonitrile
CID 70523378
ethyl 2-[[4-cyano-1-(2,3,4-trichlorophenyl)pyrazol-5-yl]amino]acetate
CID 13281455
N-[1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrazol-5-yl]butanamide
CID 13127718
N-butan-2-yl-N-[4-cyano-1-(2,3,4-trichlorophenyl)pyrazol-5-yl]acetamide
CID 13281467
methyl N-[4-cyano-1-(2,3,4-trichlorophenyl)pyrazol-5-yl]-N-(2-methylpropanoyl)carbamate
CID 13127637
5-(2,5-dihydroxypyrrol-1-yl)-1-(2,3,4-trichlorophenyl)pyrazole-4-carbonitrile
CID 54503987
5-(dipropylamino)-1-(2,3,4-trichlorophenyl)pyrazole-4-carbonitrile
CID 13281453
N-[1-(4-chloro-2,3,5,6-tetrafluorophenyl)-4-cyanopyrazol-5-yl]acetamide
CID 13127679
1-(2,4-dichlorophenyl)-5-(propan-2-ylamino)pyrazole-4-carbonitrile
CID 13281573
phenyl N-[4-cyano-1-(2,3,4-trichlorophenyl)pyrazol-5-yl]-N-phenoxycarbonylcarbamate
CID 13127534
2-amino-N-[1-(3-chlorophenyl)-4-cyanopyrazol-5-yl]acetamide
CID 110459440
N-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-2-methylbutanamide
CID 13127609

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-cyano-1-(2,3,4-trichlorophenyl)pyrazol-5-yl]pentanamide?
The IUPAC name of 4-chloro-N-[4-cyano-1-(2,3,4-trichlorophenyl)pyrazol-5-yl]pentanamide (CID 13127641) is 4-chloro-N-[4-cyano-1-(2,3,4-trichlorophenyl)pyrazol-5-yl]pentanamide.
What is the SMILES notation for 4-chloro-N-[4-cyano-1-(2,3,4-trichlorophenyl)pyrazol-5-yl]pentanamide?
The canonical SMILES for 4-chloro-N-[4-cyano-1-(2,3,4-trichlorophenyl)pyrazol-5-yl]pentanamide is CC(Cl)CCC(=O)Nc1c(C#N)cnn1-c1ccc(Cl)c(Cl)c1Cl.
What is the InChIKey of 4-chloro-N-[4-cyano-1-(2,3,4-trichlorophenyl)pyrazol-5-yl]pentanamide?
The InChIKey is DFKSJJQXNSBRRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl4N4O/c1-8(16)2-5-12(24)22-15-9(6-20)7-21-23(15)11-4-3-10(17)13(18)14(11)19/h3-4,7-8H,2,5H2,1H3,(H,22,24).
What are the key properties of 4-chloro-N-[4-cyano-1-(2,3,4-trichlorophenyl)pyrazol-5-yl]pentanamide?
4-chloro-N-[4-cyano-1-(2,3,4-trichlorophenyl)pyrazol-5-yl]pentanamide has a molecular weight of 406.10 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-cyano-1-(2,3,4-trichlorophenyl)pyrazol-5-yl]pentanamide is sourced from PubChem (CID 13127641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).