5-amino-N-(2-chloroethyl)-1H-pyrazole-4-carboxamide

C6H9ClN4O — CID 123588221

IUPAC5-amino-N-(2-chloroethyl)-1H-pyrazole-4-carboxamide
SMILESNc1[nH]ncc1C(=O)NCCCl
InChIInChI=1S/C6H9ClN4O/c7-1-2-9-6(12)4-3-10-11-5(4)8/h3H,1-2H2,(H,9,12)(H3,8,10,11)
InChIKeyFDVUMGRQBCFNIS-UHFFFAOYSA-N
MW188.62 g/mol
LogP-0.04
Rot. Bonds3

About 5-amino-N-(2-chloroethyl)-1H-pyrazole-4-carboxamide

5-amino-N-(2-chloroethyl)-1H-pyrazole-4-carboxamide (PubChem CID 123588221) has the molecular formula C6H9ClN4O and a molecular weight of 188.62 g/mol. Its IUPAC name is 5-amino-N-(2-chloroethyl)-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-N-(2-chloroethyl)-1H-pyrazole-4-carboxamide
PubChem CID123588221
Molecular FormulaC6H9ClN4O
Molecular Weight188.62 g/mol
Exact Mass188.05
IUPAC Name5-amino-N-(2-chloroethyl)-1H-pyrazole-4-carboxamide
SMILESNc1[nH]ncc1C(=O)NCCCl
InChIInChI=1S/C6H9ClN4O/c7-1-2-9-6(12)4-3-10-11-5(4)8/h3H,1-2H2,(H,9,12)(H3,8,10,11)
InChIKeyFDVUMGRQBCFNIS-UHFFFAOYSA-N
XLogP-0.04
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.62
LogP ≤ 5-0.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-amino-N-(2-aminoethyl)-1H-pyrazole-4-carboxamide
CID 110484096
6-[(5-amino-1H-pyrazole-4-carbonyl)amino]hexanoic acid
CID 110484163
5-amino-N-[2-(trifluoromethylsulfanyl)ethyl]-1H-pyrazole-4-carboxamide
CID 106432190
5-amino-N-[2-[di(propan-2-yl)amino]ethyl]-1H-pyrazole-4-carboxamide
CID 43159436
5-amino-N-(2-cyclopentylethyl)-1H-pyrazole-4-carboxamide
CID 60920304
5-amino-N-(2,2-dimethylpropyl)-1H-pyrazole-4-carboxamide
CID 61168270
5-amino-N-(2-cyclohexylethyl)-1H-pyrazole-4-carboxamide
CID 54932334
5-amino-N-(2-prop-2-ynylsulfanylethyl)-1H-pyrazole-4-carboxamide
CID 106432187
5-amino-N-[3-(cyclopropylamino)-3-oxopropyl]-1H-pyrazole-4-carboxamide
CID 79400745
5-amino-N-[2-[2-methoxyethyl(methyl)amino]ethyl]-1H-pyrazole-4-carboxamide
CID 62850107
5-amino-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]-1H-pyrazole-4-carboxamide
CID 79351042
5-amino-N-[2-(1-methylpyrazol-3-yl)ethyl]-1H-pyrazole-4-carboxamide
CID 106106156

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-(2-chloroethyl)-1H-pyrazole-4-carboxamide?
The IUPAC name of 5-amino-N-(2-chloroethyl)-1H-pyrazole-4-carboxamide (CID 123588221) is 5-amino-N-(2-chloroethyl)-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-N-(2-chloroethyl)-1H-pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-N-(2-chloroethyl)-1H-pyrazole-4-carboxamide is Nc1[nH]ncc1C(=O)NCCCl.
What is the InChIKey of 5-amino-N-(2-chloroethyl)-1H-pyrazole-4-carboxamide?
The InChIKey is FDVUMGRQBCFNIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9ClN4O/c7-1-2-9-6(12)4-3-10-11-5(4)8/h3H,1-2H2,(H,9,12)(H3,8,10,11).
What are the key properties of 5-amino-N-(2-chloroethyl)-1H-pyrazole-4-carboxamide?
5-amino-N-(2-chloroethyl)-1H-pyrazole-4-carboxamide has a molecular weight of 188.62 g/mol, XLogP of -0.04, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-(2-chloroethyl)-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 123588221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).