N-(1-carbamimidoylpyrazol-3-yl)-2-chloroacetamide

C6H8ClN5O — CID 54159303

IUPACN-(1-carbamimidoylpyrazol-3-yl)-2-chloroacetamide
SMILES[H]/N=C(\N)n1ccc(NC(=O)CCl)n1
InChIInChI=1S/C6H8ClN5O/c7-3-5(13)10-4-1-2-12(11-4)6(8)9/h1-2H,3H2,(H3,8,9)(H,10,11,13)
InChIKeyONHJNOJZKOLHPW-UHFFFAOYSA-N
MW201.62 g/mol
LogP-0.20
Rot. Bonds2

About N-(1-carbamimidoylpyrazol-3-yl)-2-chloroacetamide

N-(1-carbamimidoylpyrazol-3-yl)-2-chloroacetamide (PubChem CID 54159303) has the molecular formula C6H8ClN5O and a molecular weight of 201.62 g/mol. Its IUPAC name is N-(1-carbamimidoylpyrazol-3-yl)-2-chloroacetamide.

Molecular Properties

Compound NameN-(1-carbamimidoylpyrazol-3-yl)-2-chloroacetamide
PubChem CID54159303
Molecular FormulaC6H8ClN5O
Molecular Weight201.62 g/mol
Exact Mass201.04
IUPAC NameN-(1-carbamimidoylpyrazol-3-yl)-2-chloroacetamide
SMILES[H]/N=C(\N)n1ccc(NC(=O)CCl)n1
InChIInChI=1S/C6H8ClN5O/c7-3-5(13)10-4-1-2-12(11-4)6(8)9/h1-2H,3H2,(H3,8,9)(H,10,11,13)
InChIKeyONHJNOJZKOLHPW-UHFFFAOYSA-N
XLogP-0.20
TPSA96.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.62
LogP ≤ 5-0.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[1-(butan-2-yl)-1H-pyrazol-5-yl]-2-chloropropanamide
CID 5018500
2-Chloro-N-(1-methyl-1H-pyrazol-3-YL)acetamide
CID 6485360
2-chloro-N-[1-(propan-2-yl)-1H-pyrazol-5-yl]propanamide
CID 3162831
N-(1-ethyl-1H-pyrazol-3-yl)acetamide
CID 68075151
2-chloro-N-(1H-pyrazol-3-yl)acetamide
CID 53983407
n-(2-Chloroethyl)-3-(2-oxoimidazolidin-1-yl)-1h-pyrazole-1-carboxamide
CID 59794360
N-[1-(difluoromethyl)pyrazol-3-yl]propanamide
CID 140163494
N-[1-(2-fluoroethyl)pyrazol-3-yl]propanamide
CID 140163495
N-[1-(2-fluoroethyl)pyrazol-3-yl]prop-2-enamide
CID 140203183
Trichloroacetamidopyrazole
CID 129789861
3,3,3-trifluoro-N-(1-methylpyrazol-3-yl)propanamide
CID 45806663
N-[1-(cyanomethyl)pyrazol-3-yl]-2,2,2-trifluoroacetamide
CID 95754987

Frequently Asked Questions

What is the IUPAC name of N-(1-carbamimidoylpyrazol-3-yl)-2-chloroacetamide?
The IUPAC name of N-(1-carbamimidoylpyrazol-3-yl)-2-chloroacetamide (CID 54159303) is N-(1-carbamimidoylpyrazol-3-yl)-2-chloroacetamide.
What is the SMILES notation for N-(1-carbamimidoylpyrazol-3-yl)-2-chloroacetamide?
The canonical SMILES for N-(1-carbamimidoylpyrazol-3-yl)-2-chloroacetamide is [H]/N=C(\N)n1ccc(NC(=O)CCl)n1.
What is the InChIKey of N-(1-carbamimidoylpyrazol-3-yl)-2-chloroacetamide?
The InChIKey is ONHJNOJZKOLHPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8ClN5O/c7-3-5(13)10-4-1-2-12(11-4)6(8)9/h1-2H,3H2,(H3,8,9)(H,10,11,13).
What are the key properties of N-(1-carbamimidoylpyrazol-3-yl)-2-chloroacetamide?
N-(1-carbamimidoylpyrazol-3-yl)-2-chloroacetamide has a molecular weight of 201.62 g/mol, XLogP of -0.20, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-carbamimidoylpyrazol-3-yl)-2-chloroacetamide is sourced from PubChem (CID 54159303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).