N-(2-chloroethyl)-N,2-dimethylpyrazole-3-carboxamide

C8H12ClN3O — CID 63391388

IUPACN-(2-chloroethyl)-N,2-dimethylpyrazole-3-carboxamide
SMILESCN(CCCl)C(=O)c1ccnn1C
InChIInChI=1S/C8H12ClN3O/c1-11(6-4-9)8(13)7-3-5-10-12(7)2/h3,5H,4,6H2,1-2H3
InChIKeyMQHQELQOJRLGEH-UHFFFAOYSA-N
MW201.66 g/mol
LogP0.73
Rot. Bonds3

About N-(2-chloroethyl)-N,2-dimethylpyrazole-3-carboxamide

N-(2-chloroethyl)-N,2-dimethylpyrazole-3-carboxamide (PubChem CID 63391388) has the molecular formula C8H12ClN3O and a molecular weight of 201.66 g/mol. Its IUPAC name is N-(2-chloroethyl)-N,2-dimethylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(2-chloroethyl)-N,2-dimethylpyrazole-3-carboxamide
PubChem CID63391388
Molecular FormulaC8H12ClN3O
Molecular Weight201.66 g/mol
Exact Mass201.07
IUPAC NameN-(2-chloroethyl)-N,2-dimethylpyrazole-3-carboxamide
SMILESCN(CCCl)C(=O)c1ccnn1C
InChIInChI=1S/C8H12ClN3O/c1-11(6-4-9)8(13)7-3-5-10-12(7)2/h3,5H,4,6H2,1-2H3
InChIKeyMQHQELQOJRLGEH-UHFFFAOYSA-N
XLogP0.73
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.66
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-N,2-dimethylpyrazole-3-carboxamide?
The IUPAC name of N-(2-chloroethyl)-N,2-dimethylpyrazole-3-carboxamide (CID 63391388) is N-(2-chloroethyl)-N,2-dimethylpyrazole-3-carboxamide.
What is the SMILES notation for N-(2-chloroethyl)-N,2-dimethylpyrazole-3-carboxamide?
The canonical SMILES for N-(2-chloroethyl)-N,2-dimethylpyrazole-3-carboxamide is CN(CCCl)C(=O)c1ccnn1C.
What is the InChIKey of N-(2-chloroethyl)-N,2-dimethylpyrazole-3-carboxamide?
The InChIKey is MQHQELQOJRLGEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClN3O/c1-11(6-4-9)8(13)7-3-5-10-12(7)2/h3,5H,4,6H2,1-2H3.
What are the key properties of N-(2-chloroethyl)-N,2-dimethylpyrazole-3-carboxamide?
N-(2-chloroethyl)-N,2-dimethylpyrazole-3-carboxamide has a molecular weight of 201.66 g/mol, XLogP of 0.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-N,2-dimethylpyrazole-3-carboxamide is sourced from PubChem (CID 63391388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).