1-(2-chloroethyl)pyrazole-4-carboxamide

C6H8ClN3O — CID 130161502

IUPAC1-(2-chloroethyl)pyrazole-4-carboxamide
SMILESNC(=O)c1cnn(CCCl)c1
InChIInChI=1S/C6H8ClN3O/c7-1-2-10-4-5(3-9-10)6(8)11/h3-4H,1-2H2,(H2,8,11)
InChIKeyXXPONUSSYQTEQU-UHFFFAOYSA-N
MW173.60 g/mol
LogP0.22
Rot. Bonds3

About 1-(2-chloroethyl)pyrazole-4-carboxamide

1-(2-chloroethyl)pyrazole-4-carboxamide (PubChem CID 130161502) has the molecular formula C6H8ClN3O and a molecular weight of 173.60 g/mol. Its IUPAC name is 1-(2-chloroethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(2-chloroethyl)pyrazole-4-carboxamide
PubChem CID130161502
Molecular FormulaC6H8ClN3O
Molecular Weight173.60 g/mol
Exact Mass173.04
IUPAC Name1-(2-chloroethyl)pyrazole-4-carboxamide
SMILESNC(=O)c1cnn(CCCl)c1
InChIInChI=1S/C6H8ClN3O/c7-1-2-10-4-5(3-9-10)6(8)11/h3-4H,1-2H2,(H2,8,11)
InChIKeyXXPONUSSYQTEQU-UHFFFAOYSA-N
XLogP0.22
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.60
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(4-carbamoylpyrazol-1-yl)propanoate
CID 50896619
1-(3-cyano-3-methylbutyl)pyrazole-4-carboxamide
CID 81252764
1-(4-hydrazinyl-4-oxobutyl)pyrazole-4-carboxamide
CID 63577284
1-[2-(methylamino)-2-oxoethyl]pyrazole-4-carboxamide
CID 130605298
1-[(4-fluorophenyl)methyl]pyrazole-4-carboxamide
CID 145294520
1-[3-(2-aminophenoxy)propyl]pyrazole-4-carboxamide
CID 64782555
1-[[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide
CID 141321250
fluoromethane;1-methylpyrazole-4-carboxamide
CID 158051819
1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]pyrazole-4-carboxamide
CID 15788033
1-sulfanylpyrazole-4-carboxamide
CID 138476290
methyl 4-(4-carbamoylpyrazol-1-yl)-2-methylbut-2-enoate
CID 77075936
1-[[4-(aminomethyl)-2-chlorophenyl]methyl]pyrazole-4-carboxamide
CID 102663306

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)pyrazole-4-carboxamide?
The IUPAC name of 1-(2-chloroethyl)pyrazole-4-carboxamide (CID 130161502) is 1-(2-chloroethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-(2-chloroethyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-(2-chloroethyl)pyrazole-4-carboxamide is NC(=O)c1cnn(CCCl)c1.
What is the InChIKey of 1-(2-chloroethyl)pyrazole-4-carboxamide?
The InChIKey is XXPONUSSYQTEQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8ClN3O/c7-1-2-10-4-5(3-9-10)6(8)11/h3-4H,1-2H2,(H2,8,11).
What are the key properties of 1-(2-chloroethyl)pyrazole-4-carboxamide?
1-(2-chloroethyl)pyrazole-4-carboxamide has a molecular weight of 173.60 g/mol, XLogP of 0.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 130161502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).