4-chloro-1H-pyrazole-5-carbonyl chloride

C4H2Cl2N2O — CID 19619553

IUPAC4-chloro-1H-pyrazole-5-carbonyl chloride
SMILESO=C(Cl)c1[nH]ncc1Cl
InChIInChI=1S/C4H2Cl2N2O/c5-2-1-7-8-3(2)4(6)9/h1H,(H,7,8)
InChIKeyIBUJIEOVXOKTNA-UHFFFAOYSA-N
MW164.98 g/mol
LogP1.44
Rot. Bonds1

About 4-chloro-1H-pyrazole-5-carbonyl chloride

4-chloro-1H-pyrazole-5-carbonyl chloride (PubChem CID 19619553) has the molecular formula C4H2Cl2N2O and a molecular weight of 164.98 g/mol. Its IUPAC name is 4-chloro-1H-pyrazole-5-carbonyl chloride.

Molecular Properties

Compound Name4-chloro-1H-pyrazole-5-carbonyl chloride
PubChem CID19619553
Molecular FormulaC4H2Cl2N2O
Molecular Weight164.98 g/mol
Exact Mass163.95
IUPAC Name4-chloro-1H-pyrazole-5-carbonyl chloride
SMILESO=C(Cl)c1[nH]ncc1Cl
InChIInChI=1S/C4H2Cl2N2O/c5-2-1-7-8-3(2)4(6)9/h1H,(H,7,8)
InChIKeyIBUJIEOVXOKTNA-UHFFFAOYSA-N
XLogP1.44
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.98
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-Chloro-3-formylpyrazole
CID 2761026
4-Chloro-1H-pyrazole-3-carboxamide
CID 46318315
1H-Pyrazole-5-carbonyl chloride
CID 12795646
1H-Pyrazole-4,5-dicarbonyl dichloride
CID 45358821
4-(trifluoromethyl)-1H-pyrazole-5-carbonyl chloride
CID 139909430
4-(difluoromethyl)-1H-pyrazole-5-carbonyl chloride
CID 151077741
4-fluoro-1H-pyrazole-5-carbonyl chloride
CID 162517896
4-bromo-1H-pyrazole-3-carbonyl chloride
CID 19619576
1-(4-chloro-1H-pyrazol-5-yl)ethanone
CID 90144779
4-Methyl-1H-pyrazole-3-carbonyl chloride
CID 130454025
4-chloro-1H-pyrazole-3-carbohydrazide
CID 7147496
1H-Pyrazole-3-carbonyl chloride hydrochloride
CID 145945541

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1H-pyrazole-5-carbonyl chloride?
The IUPAC name of 4-chloro-1H-pyrazole-5-carbonyl chloride (CID 19619553) is 4-chloro-1H-pyrazole-5-carbonyl chloride.
What is the SMILES notation for 4-chloro-1H-pyrazole-5-carbonyl chloride?
The canonical SMILES for 4-chloro-1H-pyrazole-5-carbonyl chloride is O=C(Cl)c1[nH]ncc1Cl.
What is the InChIKey of 4-chloro-1H-pyrazole-5-carbonyl chloride?
The InChIKey is IBUJIEOVXOKTNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2Cl2N2O/c5-2-1-7-8-3(2)4(6)9/h1H,(H,7,8).
What are the key properties of 4-chloro-1H-pyrazole-5-carbonyl chloride?
4-chloro-1H-pyrazole-5-carbonyl chloride has a molecular weight of 164.98 g/mol, XLogP of 1.44, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1H-pyrazole-5-carbonyl chloride is sourced from PubChem (CID 19619553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).