5-(2,5-dihydroxypyrrol-1-yl)-1-(2,3,4-trichlorophenyl)pyrazole-4-carbonitrile

C14H7Cl3N4O2 — CID 54503987

IUPAC5-(2,5-dihydroxypyrrol-1-yl)-1-(2,3,4-trichlorophenyl)pyrazole-4-carbonitrile
SMILESN#Cc1cnn(-c2ccc(Cl)c(Cl)c2Cl)c1-n1c(O)ccc1O
InChIInChI=1S/C14H7Cl3N4O2/c15-8-1-2-9(13(17)12(8)16)21-14(7(5-18)6-19-21)20-10(22)3-4-11(20)23/h1-4,6,22-23H
InChIKeyYEKMCJDQMXYRJN-UHFFFAOYSA-N
MW369.60 g/mol
LogP3.91
Rot. Bonds2

About 5-(2,5-dihydroxypyrrol-1-yl)-1-(2,3,4-trichlorophenyl)pyrazole-4-carbonitrile

5-(2,5-dihydroxypyrrol-1-yl)-1-(2,3,4-trichlorophenyl)pyrazole-4-carbonitrile (PubChem CID 54503987) has the molecular formula C14H7Cl3N4O2 and a molecular weight of 369.60 g/mol. Its IUPAC name is 5-(2,5-dihydroxypyrrol-1-yl)-1-(2,3,4-trichlorophenyl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-(2,5-dihydroxypyrrol-1-yl)-1-(2,3,4-trichlorophenyl)pyrazole-4-carbonitrile
PubChem CID54503987
Molecular FormulaC14H7Cl3N4O2
Molecular Weight369.60 g/mol
Exact Mass367.96
IUPAC Name5-(2,5-dihydroxypyrrol-1-yl)-1-(2,3,4-trichlorophenyl)pyrazole-4-carbonitrile
SMILESN#Cc1cnn(-c2ccc(Cl)c(Cl)c2Cl)c1-n1c(O)ccc1O
InChIInChI=1S/C14H7Cl3N4O2/c15-8-1-2-9(13(17)12(8)16)21-14(7(5-18)6-19-21)20-10(22)3-4-11(20)23/h1-4,6,22-23H
InChIKeyYEKMCJDQMXYRJN-UHFFFAOYSA-N
XLogP3.91
TPSA87.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.60
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(dipropylamino)-1-(2,3,4-trichlorophenyl)pyrazole-4-carbonitrile
CID 13281453
phenyl N-[4-cyano-1-(2,3,4-trichlorophenyl)pyrazol-5-yl]-N-phenoxycarbonylcarbamate
CID 13127534
ethyl 2-[[4-cyano-1-(2,3,4-trichlorophenyl)pyrazol-5-yl]amino]acetate
CID 13281455
5-(3-methylbutylamino)-1-(2,3,4-trichlorophenyl)pyrazole-4-carbonitrile
CID 70523378
N-butan-2-yl-N-[4-cyano-1-(2,3,4-trichlorophenyl)pyrazol-5-yl]acetamide
CID 13281467
4-chloro-N-[4-cyano-1-(2,3,4-trichlorophenyl)pyrazol-5-yl]pentanamide
CID 13127641
methyl N-[4-cyano-1-(2,3,4-trichlorophenyl)pyrazol-5-yl]-N-(2-methylpropanoyl)carbamate
CID 13127637
5-amino-1-(2,3-dichloro-4-ethylphenyl)pyrazole-4-carbonitrile
CID 13127515
5-amino-1-(2-chloro-3-cyano-4-methylphenyl)pyrazole-4-carbonitrile
CID 12952982
1-(2-chlorophenyl)-5-fluoropyrazole-4-carbonitrile
CID 56956020
1-(2-chloro-4-propan-2-ylphenyl)-5-(2-methyl-4-oxoazetidin-1-yl)pyrazole-4-carbonitrile
CID 13281608
5-amino-1-(5-chloro-2-fluorophenyl)pyrazole-4-carbonitrile
CID 122131474

Frequently Asked Questions

What is the IUPAC name of 5-(2,5-dihydroxypyrrol-1-yl)-1-(2,3,4-trichlorophenyl)pyrazole-4-carbonitrile?
The IUPAC name of 5-(2,5-dihydroxypyrrol-1-yl)-1-(2,3,4-trichlorophenyl)pyrazole-4-carbonitrile (CID 54503987) is 5-(2,5-dihydroxypyrrol-1-yl)-1-(2,3,4-trichlorophenyl)pyrazole-4-carbonitrile.
What is the SMILES notation for 5-(2,5-dihydroxypyrrol-1-yl)-1-(2,3,4-trichlorophenyl)pyrazole-4-carbonitrile?
The canonical SMILES for 5-(2,5-dihydroxypyrrol-1-yl)-1-(2,3,4-trichlorophenyl)pyrazole-4-carbonitrile is N#Cc1cnn(-c2ccc(Cl)c(Cl)c2Cl)c1-n1c(O)ccc1O.
What is the InChIKey of 5-(2,5-dihydroxypyrrol-1-yl)-1-(2,3,4-trichlorophenyl)pyrazole-4-carbonitrile?
The InChIKey is YEKMCJDQMXYRJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7Cl3N4O2/c15-8-1-2-9(13(17)12(8)16)21-14(7(5-18)6-19-21)20-10(22)3-4-11(20)23/h1-4,6,22-23H.
What are the key properties of 5-(2,5-dihydroxypyrrol-1-yl)-1-(2,3,4-trichlorophenyl)pyrazole-4-carbonitrile?
5-(2,5-dihydroxypyrrol-1-yl)-1-(2,3,4-trichlorophenyl)pyrazole-4-carbonitrile has a molecular weight of 369.60 g/mol, XLogP of 3.91, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-dihydroxypyrrol-1-yl)-1-(2,3,4-trichlorophenyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 54503987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).