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

C15H15Cl3N4 — CID 70523378

IUPAC5-(3-methylbutylamino)-1-(2,3,4-trichlorophenyl)pyrazole-4-carbonitrile
SMILESCC(C)CCNc1c(C#N)cnn1-c1ccc(Cl)c(Cl)c1Cl
InChIInChI=1S/C15H15Cl3N4/c1-9(2)5-6-20-15-10(7-19)8-21-22(15)12-4-3-11(16)13(17)14(12)18/h3-4,8-9,20H,5-6H2,1-2H3
InChIKeyAPAKSEVKADMWGJ-UHFFFAOYSA-N
MW357.67 g/mol
LogP5.16
Rot. Bonds5

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

5-(3-methylbutylamino)-1-(2,3,4-trichlorophenyl)pyrazole-4-carbonitrile (PubChem CID 70523378) has the molecular formula C15H15Cl3N4 and a molecular weight of 357.67 g/mol. Its IUPAC name is 5-(3-methylbutylamino)-1-(2,3,4-trichlorophenyl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-(3-methylbutylamino)-1-(2,3,4-trichlorophenyl)pyrazole-4-carbonitrile
PubChem CID70523378
Molecular FormulaC15H15Cl3N4
Molecular Weight357.67 g/mol
Exact Mass356.04
IUPAC Name5-(3-methylbutylamino)-1-(2,3,4-trichlorophenyl)pyrazole-4-carbonitrile
SMILESCC(C)CCNc1c(C#N)cnn1-c1ccc(Cl)c(Cl)c1Cl
InChIInChI=1S/C15H15Cl3N4/c1-9(2)5-6-20-15-10(7-19)8-21-22(15)12-4-3-11(16)13(17)14(12)18/h3-4,8-9,20H,5-6H2,1-2H3
InChIKeyAPAKSEVKADMWGJ-UHFFFAOYSA-N
XLogP5.16
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.67
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-[4-cyano-1-(2,3,4-trichlorophenyl)pyrazol-5-yl]pentanamide
CID 13127641
ethyl 2-[[4-cyano-1-(2,3,4-trichlorophenyl)pyrazol-5-yl]amino]acetate
CID 13281455
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(3-methylbutylamino)pyrazole-4-carbonitrile
CID 70523504
5-(dipropylamino)-1-(2,3,4-trichlorophenyl)pyrazole-4-carbonitrile
CID 13281453
N-butan-2-yl-N-[4-cyano-1-(2,3,4-trichlorophenyl)pyrazol-5-yl]acetamide
CID 13281467
5-(2,5-dihydroxypyrrol-1-yl)-1-(2,3,4-trichlorophenyl)pyrazole-4-carbonitrile
CID 54503987
methyl N-[4-cyano-1-(2,3,4-trichlorophenyl)pyrazol-5-yl]-N-(2-methylpropanoyl)carbamate
CID 13127637
1-(2,4-dichlorophenyl)-5-(propan-2-ylamino)pyrazole-4-carbonitrile
CID 13281573
N,N-dibutyl-3-[[1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrazol-5-yl]amino]propanamide
CID 13281547
5-amino-1-(2,3-dichloro-4-ethylphenyl)pyrazole-4-carbonitrile
CID 13127515
methyl 2-[[1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrazol-5-yl]amino]acetate
CID 13281514
1-[2-chloro-4-(trifluoromethyl)phenyl]-5-(methylamino)pyrazole-4-carbonitrile
CID 13281506

Frequently Asked Questions

What is the IUPAC name of 5-(3-methylbutylamino)-1-(2,3,4-trichlorophenyl)pyrazole-4-carbonitrile?
The IUPAC name of 5-(3-methylbutylamino)-1-(2,3,4-trichlorophenyl)pyrazole-4-carbonitrile (CID 70523378) is 5-(3-methylbutylamino)-1-(2,3,4-trichlorophenyl)pyrazole-4-carbonitrile.
What is the SMILES notation for 5-(3-methylbutylamino)-1-(2,3,4-trichlorophenyl)pyrazole-4-carbonitrile?
The canonical SMILES for 5-(3-methylbutylamino)-1-(2,3,4-trichlorophenyl)pyrazole-4-carbonitrile is CC(C)CCNc1c(C#N)cnn1-c1ccc(Cl)c(Cl)c1Cl.
What is the InChIKey of 5-(3-methylbutylamino)-1-(2,3,4-trichlorophenyl)pyrazole-4-carbonitrile?
The InChIKey is APAKSEVKADMWGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Cl3N4/c1-9(2)5-6-20-15-10(7-19)8-21-22(15)12-4-3-11(16)13(17)14(12)18/h3-4,8-9,20H,5-6H2,1-2H3.
What are the key properties of 5-(3-methylbutylamino)-1-(2,3,4-trichlorophenyl)pyrazole-4-carbonitrile?
5-(3-methylbutylamino)-1-(2,3,4-trichlorophenyl)pyrazole-4-carbonitrile has a molecular weight of 357.67 g/mol, XLogP of 5.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methylbutylamino)-1-(2,3,4-trichlorophenyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 70523378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).