4-chloro-1-prop-2-ynylpyrazole

C6H5ClN2 — CID 50988852

IUPAC4-chloro-1-prop-2-ynylpyrazole
SMILESC#CCn1cc(Cl)cn1
InChIInChI=1S/C6H5ClN2/c1-2-3-9-5-6(7)4-8-9/h1,4-5H,3H2
InChIKeyADZNTQDIKOAPEK-UHFFFAOYSA-N
MW140.57 g/mol
LogP1.17
Rot. Bonds1

About 4-chloro-1-prop-2-ynylpyrazole

4-chloro-1-prop-2-ynylpyrazole (PubChem CID 50988852) has the molecular formula C6H5ClN2 and a molecular weight of 140.57 g/mol. Its IUPAC name is 4-chloro-1-prop-2-ynylpyrazole.

Molecular Properties

Compound Name4-chloro-1-prop-2-ynylpyrazole
PubChem CID50988852
Molecular FormulaC6H5ClN2
Molecular Weight140.57 g/mol
Exact Mass140.01
IUPAC Name4-chloro-1-prop-2-ynylpyrazole
SMILESC#CCn1cc(Cl)cn1
InChIInChI=1S/C6H5ClN2/c1-2-3-9-5-6(7)4-8-9/h1,4-5H,3H2
InChIKeyADZNTQDIKOAPEK-UHFFFAOYSA-N
XLogP1.17
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.57
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 11768523
1-ethyl-4-ethynyl-1H-pyrazole
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5-Chloro-4-ethynyl-1-methyl-1H-pyrazole
CID 129813440
3-(4-chloro-1H-pyrazol-1-yl)propan-1-amine
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CID 4711796
4-chloro-1-(chloromethyl)-1H-pyrazole
CID 7018550
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4-Chloro-1,2-dimethylpyrazol-2-ium
CID 170913930
4-Chloro-beta-methyl-1H-pyrazole-1-propanamine
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4-iodo-1-(prop-2-yn-1-yl)-1H-pyrazole
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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-prop-2-ynylpyrazole?
The IUPAC name of 4-chloro-1-prop-2-ynylpyrazole (CID 50988852) is 4-chloro-1-prop-2-ynylpyrazole.
What is the SMILES notation for 4-chloro-1-prop-2-ynylpyrazole?
The canonical SMILES for 4-chloro-1-prop-2-ynylpyrazole is C#CCn1cc(Cl)cn1.
What is the InChIKey of 4-chloro-1-prop-2-ynylpyrazole?
The InChIKey is ADZNTQDIKOAPEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5ClN2/c1-2-3-9-5-6(7)4-8-9/h1,4-5H,3H2.
What are the key properties of 4-chloro-1-prop-2-ynylpyrazole?
4-chloro-1-prop-2-ynylpyrazole has a molecular weight of 140.57 g/mol, XLogP of 1.17, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-prop-2-ynylpyrazole is sourced from PubChem (CID 50988852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).