methyl N-[4-cyano-1-(2,3,4-trichlorophenyl)pyrazol-5-yl]-N-(2-methylpropanoyl)carbamate

C16H13Cl3N4O3 — CID 13127637

IUPACmethyl N-[4-cyano-1-(2,3,4-trichlorophenyl)pyrazol-5-yl]-N-(2-methylpropanoyl)carbamate
SMILESCOC(=O)N(C(=O)C(C)C)c1c(C#N)cnn1-c1ccc(Cl)c(Cl)c1Cl
InChIInChI=1S/C16H13Cl3N4O3/c1-8(2)15(24)22(16(25)26-3)14-9(6-20)7-21-23(14)11-5-4-10(17)12(18)13(11)19/h4-5,7-8H,1-3H3
InChIKeySHFMJCUHWQKDJY-UHFFFAOYSA-N
MW415.66 g/mol
LogP4.46
Rot. Bonds3

About methyl N-[4-cyano-1-(2,3,4-trichlorophenyl)pyrazol-5-yl]-N-(2-methylpropanoyl)carbamate

methyl N-[4-cyano-1-(2,3,4-trichlorophenyl)pyrazol-5-yl]-N-(2-methylpropanoyl)carbamate (PubChem CID 13127637) has the molecular formula C16H13Cl3N4O3 and a molecular weight of 415.66 g/mol. Its IUPAC name is methyl N-[4-cyano-1-(2,3,4-trichlorophenyl)pyrazol-5-yl]-N-(2-methylpropanoyl)carbamate.

Molecular Properties

Compound Namemethyl N-[4-cyano-1-(2,3,4-trichlorophenyl)pyrazol-5-yl]-N-(2-methylpropanoyl)carbamate
PubChem CID13127637
Molecular FormulaC16H13Cl3N4O3
Molecular Weight415.66 g/mol
Exact Mass414.01
IUPAC Namemethyl N-[4-cyano-1-(2,3,4-trichlorophenyl)pyrazol-5-yl]-N-(2-methylpropanoyl)carbamate
SMILESCOC(=O)N(C(=O)C(C)C)c1c(C#N)cnn1-c1ccc(Cl)c(Cl)c1Cl
InChIInChI=1S/C16H13Cl3N4O3/c1-8(2)15(24)22(16(25)26-3)14-9(6-20)7-21-23(14)11-5-4-10(17)12(18)13(11)19/h4-5,7-8H,1-3H3
InChIKeySHFMJCUHWQKDJY-UHFFFAOYSA-N
XLogP4.46
TPSA88.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.66
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

phenyl N-[4-cyano-1-(2,3,4-trichlorophenyl)pyrazol-5-yl]-N-phenoxycarbonylcarbamate
CID 13127534
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
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
5-(3-methylbutylamino)-1-(2,3,4-trichlorophenyl)pyrazole-4-carbonitrile
CID 70523378
N-acetyl-N-[1-(2-chloro-4-methylphenyl)-4-cyanopyrazol-5-yl]acetamide
CID 13127638
5-(2,5-dihydroxypyrrol-1-yl)-1-(2,3,4-trichlorophenyl)pyrazole-4-carbonitrile
CID 54503987
2-[[1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrazol-5-yl]-methoxyamino]acetamide
CID 88677706
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
methyl 2-[[1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrazol-5-yl]amino]acetate
CID 13281514

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-cyano-1-(2,3,4-trichlorophenyl)pyrazol-5-yl]-N-(2-methylpropanoyl)carbamate?
The IUPAC name of methyl N-[4-cyano-1-(2,3,4-trichlorophenyl)pyrazol-5-yl]-N-(2-methylpropanoyl)carbamate (CID 13127637) is methyl N-[4-cyano-1-(2,3,4-trichlorophenyl)pyrazol-5-yl]-N-(2-methylpropanoyl)carbamate.
What is the SMILES notation for methyl N-[4-cyano-1-(2,3,4-trichlorophenyl)pyrazol-5-yl]-N-(2-methylpropanoyl)carbamate?
The canonical SMILES for methyl N-[4-cyano-1-(2,3,4-trichlorophenyl)pyrazol-5-yl]-N-(2-methylpropanoyl)carbamate is COC(=O)N(C(=O)C(C)C)c1c(C#N)cnn1-c1ccc(Cl)c(Cl)c1Cl.
What is the InChIKey of methyl N-[4-cyano-1-(2,3,4-trichlorophenyl)pyrazol-5-yl]-N-(2-methylpropanoyl)carbamate?
The InChIKey is SHFMJCUHWQKDJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl3N4O3/c1-8(2)15(24)22(16(25)26-3)14-9(6-20)7-21-23(14)11-5-4-10(17)12(18)13(11)19/h4-5,7-8H,1-3H3.
What are the key properties of methyl N-[4-cyano-1-(2,3,4-trichlorophenyl)pyrazol-5-yl]-N-(2-methylpropanoyl)carbamate?
methyl N-[4-cyano-1-(2,3,4-trichlorophenyl)pyrazol-5-yl]-N-(2-methylpropanoyl)carbamate has a molecular weight of 415.66 g/mol, XLogP of 4.46, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-cyano-1-(2,3,4-trichlorophenyl)pyrazol-5-yl]-N-(2-methylpropanoyl)carbamate is sourced from PubChem (CID 13127637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).