2-chloroethyl N-(4-cyano-1-methylpyrazol-5-yl)carbamate

C8H9ClN4O2 — CID 108737063

IUPAC2-chloroethyl N-(4-cyano-1-methylpyrazol-5-yl)carbamate
SMILESCn1ncc(C#N)c1NC(=O)OCCCl
InChIInChI=1S/C8H9ClN4O2/c1-13-7(6(4-10)5-11-13)12-8(14)15-3-2-9/h5H,2-3H2,1H3,(H,12,14)
InChIKeyPAYPFFUSXUIKJZ-UHFFFAOYSA-N
MW228.64 g/mol
LogP1.08
Rot. Bonds3

About 2-chloroethyl N-(4-cyano-1-methylpyrazol-5-yl)carbamate

2-chloroethyl N-(4-cyano-1-methylpyrazol-5-yl)carbamate (PubChem CID 108737063) has the molecular formula C8H9ClN4O2 and a molecular weight of 228.64 g/mol. Its IUPAC name is 2-chloroethyl N-(4-cyano-1-methylpyrazol-5-yl)carbamate.

Molecular Properties

Compound Name2-chloroethyl N-(4-cyano-1-methylpyrazol-5-yl)carbamate
PubChem CID108737063
Molecular FormulaC8H9ClN4O2
Molecular Weight228.64 g/mol
Exact Mass228.04
IUPAC Name2-chloroethyl N-(4-cyano-1-methylpyrazol-5-yl)carbamate
SMILESCn1ncc(C#N)c1NC(=O)OCCCl
InChIInChI=1S/C8H9ClN4O2/c1-13-7(6(4-10)5-11-13)12-8(14)15-3-2-9/h5H,2-3H2,1H3,(H,12,14)
InChIKeyPAYPFFUSXUIKJZ-UHFFFAOYSA-N
XLogP1.08
TPSA79.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.64
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-chloroethyl N-(4-cyano-1-methylpyrazol-5-yl)carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-N-(4-cyano-1-methylpyrazol-5-yl)acetamide
CID 110470006
phenyl N-(4-cyano-1-methylpyrazol-5-yl)carbamate
CID 79503955
2,2,2-trichloro-N-(4-cyano-1-methylpyrazol-5-yl)acetamide
CID 108737045
2-chloroethyl N-[4-cyano-1-(8-methoxy-4-methylquinolin-2-yl)pyrazol-5-yl]carbamate
CID 108747474
1-tert-butyl-3-(4-cyano-1-methylpyrazol-5-yl)urea
CID 79504321
N-(4-cyano-1-methylpyrazol-5-yl)-2-methoxy-2-methylbutanamide
CID 114105647
4-cyano-N-(4-cyano-1-methylpyrazol-5-yl)benzamide
CID 112723104
N-(4-cyano-1-methylpyrazol-5-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide
CID 103309878
N-(4-cyano-1-methylpyrazol-5-yl)-3-(4-iodo-5-methylpyrazol-1-yl)propanamide
CID 19552207
N-(4-cyano-1-methylpyrazol-5-yl)-2-ethylpyrazole-3-carboxamide
CID 19475491
N-(4-cyano-1-methylpyrazol-5-yl)-2-methoxy-2-phenylacetamide
CID 79504037
N-(4-cyano-1-methylpyrazol-5-yl)-6-methylpyridine-2-carboxamide
CID 110472162

Frequently Asked Questions

What is the IUPAC name of 2-chloroethyl N-(4-cyano-1-methylpyrazol-5-yl)carbamate?
The IUPAC name of 2-chloroethyl N-(4-cyano-1-methylpyrazol-5-yl)carbamate (CID 108737063) is 2-chloroethyl N-(4-cyano-1-methylpyrazol-5-yl)carbamate.
What is the SMILES notation for 2-chloroethyl N-(4-cyano-1-methylpyrazol-5-yl)carbamate?
The canonical SMILES for 2-chloroethyl N-(4-cyano-1-methylpyrazol-5-yl)carbamate is Cn1ncc(C#N)c1NC(=O)OCCCl.
What is the InChIKey of 2-chloroethyl N-(4-cyano-1-methylpyrazol-5-yl)carbamate?
The InChIKey is PAYPFFUSXUIKJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN4O2/c1-13-7(6(4-10)5-11-13)12-8(14)15-3-2-9/h5H,2-3H2,1H3,(H,12,14).
What are the key properties of 2-chloroethyl N-(4-cyano-1-methylpyrazol-5-yl)carbamate?
2-chloroethyl N-(4-cyano-1-methylpyrazol-5-yl)carbamate has a molecular weight of 228.64 g/mol, XLogP of 1.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroethyl N-(4-cyano-1-methylpyrazol-5-yl)carbamate is sourced from PubChem (CID 108737063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).