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

C16H15Cl3N4O — CID 13281467

IUPACN-butan-2-yl-N-[4-cyano-1-(2,3,4-trichlorophenyl)pyrazol-5-yl]acetamide
SMILESCCC(C)N(C(C)=O)c1c(C#N)cnn1-c1ccc(Cl)c(Cl)c1Cl
InChIInChI=1S/C16H15Cl3N4O/c1-4-9(2)22(10(3)24)16-11(7-20)8-21-23(16)13-6-5-12(17)14(18)15(13)19/h5-6,8-9H,4H2,1-3H3
InChIKeyCOZSLTQQOGIRRG-UHFFFAOYSA-N
MW385.68 g/mol
LogP4.86
Rot. Bonds4

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

N-butan-2-yl-N-[4-cyano-1-(2,3,4-trichlorophenyl)pyrazol-5-yl]acetamide (PubChem CID 13281467) has the molecular formula C16H15Cl3N4O and a molecular weight of 385.68 g/mol. Its IUPAC name is N-butan-2-yl-N-[4-cyano-1-(2,3,4-trichlorophenyl)pyrazol-5-yl]acetamide.

Molecular Properties

Compound NameN-butan-2-yl-N-[4-cyano-1-(2,3,4-trichlorophenyl)pyrazol-5-yl]acetamide
PubChem CID13281467
Molecular FormulaC16H15Cl3N4O
Molecular Weight385.68 g/mol
Exact Mass384.03
IUPAC NameN-butan-2-yl-N-[4-cyano-1-(2,3,4-trichlorophenyl)pyrazol-5-yl]acetamide
SMILESCCC(C)N(C(C)=O)c1c(C#N)cnn1-c1ccc(Cl)c(Cl)c1Cl
InChIInChI=1S/C16H15Cl3N4O/c1-4-9(2)22(10(3)24)16-11(7-20)8-21-23(16)13-6-5-12(17)14(18)15(13)19/h5-6,8-9H,4H2,1-3H3
InChIKeyCOZSLTQQOGIRRG-UHFFFAOYSA-N
XLogP4.86
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.68
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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
methyl N-[4-cyano-1-(2,3,4-trichlorophenyl)pyrazol-5-yl]-N-(2-methylpropanoyl)carbamate
CID 13127637
phenyl N-[4-cyano-1-(2,3,4-trichlorophenyl)pyrazol-5-yl]-N-phenoxycarbonylcarbamate
CID 13127534
4-chloro-N-[4-cyano-1-(2,3,4-trichlorophenyl)pyrazol-5-yl]pentanamide
CID 13127641
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
5-(3-methylbutylamino)-1-(2,3,4-trichlorophenyl)pyrazole-4-carbonitrile
CID 70523378
5-(2,5-dihydroxypyrrol-1-yl)-1-(2,3,4-trichlorophenyl)pyrazole-4-carbonitrile
CID 54503987
5-amino-1-(2,3-dichloro-4-ethylphenyl)pyrazole-4-carbonitrile
CID 13127515
2-[[1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrazol-5-yl]-methoxyamino]acetamide
CID 88677706
N-[1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrazol-5-yl]butanamide
CID 13127718
methyl 3-amino-4-cyano-1-(2,3,4-trichlorophenyl)pyrrole-2-carboxylate
CID 168546160

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-N-[4-cyano-1-(2,3,4-trichlorophenyl)pyrazol-5-yl]acetamide?
The IUPAC name of N-butan-2-yl-N-[4-cyano-1-(2,3,4-trichlorophenyl)pyrazol-5-yl]acetamide (CID 13281467) is N-butan-2-yl-N-[4-cyano-1-(2,3,4-trichlorophenyl)pyrazol-5-yl]acetamide.
What is the SMILES notation for N-butan-2-yl-N-[4-cyano-1-(2,3,4-trichlorophenyl)pyrazol-5-yl]acetamide?
The canonical SMILES for N-butan-2-yl-N-[4-cyano-1-(2,3,4-trichlorophenyl)pyrazol-5-yl]acetamide is CCC(C)N(C(C)=O)c1c(C#N)cnn1-c1ccc(Cl)c(Cl)c1Cl.
What is the InChIKey of N-butan-2-yl-N-[4-cyano-1-(2,3,4-trichlorophenyl)pyrazol-5-yl]acetamide?
The InChIKey is COZSLTQQOGIRRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl3N4O/c1-4-9(2)22(10(3)24)16-11(7-20)8-21-23(16)13-6-5-12(17)14(18)15(13)19/h5-6,8-9H,4H2,1-3H3.
What are the key properties of N-butan-2-yl-N-[4-cyano-1-(2,3,4-trichlorophenyl)pyrazol-5-yl]acetamide?
N-butan-2-yl-N-[4-cyano-1-(2,3,4-trichlorophenyl)pyrazol-5-yl]acetamide has a molecular weight of 385.68 g/mol, XLogP of 4.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-N-[4-cyano-1-(2,3,4-trichlorophenyl)pyrazol-5-yl]acetamide is sourced from PubChem (CID 13281467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).