4-chloro-1H-pyrazol-2-ium

C3H4ClN2+ — CID 173193392

IUPAC4-chloro-1H-pyrazol-2-ium
SMILESClc1c[nH][nH+]c1
InChIInChI=1S/C3H3ClN2/c4-3-1-5-6-2-3/h1-2H,(H,5,6)/p+1
InChIKeyBADSZRMNXWLUKO-UHFFFAOYSA-O
MW103.53 g/mol
LogP0.48
Rot. Bonds

About 4-chloro-1H-pyrazol-2-ium

4-chloro-1H-pyrazol-2-ium (PubChem CID 173193392) has the molecular formula C3H4ClN2+ and a molecular weight of 103.53 g/mol. Its IUPAC name is 4-chloro-1H-pyrazol-2-ium.

Molecular Properties

Compound Name4-chloro-1H-pyrazol-2-ium
PubChem CID173193392
Molecular FormulaC3H4ClN2+
Molecular Weight103.53 g/mol
Exact Mass103.01
IUPAC Name4-chloro-1H-pyrazol-2-ium
SMILESClc1c[nH][nH+]c1
InChIInChI=1S/C3H3ClN2/c4-3-1-5-6-2-3/h1-2H,(H,5,6)/p+1
InChIKeyBADSZRMNXWLUKO-UHFFFAOYSA-O
XLogP0.48
TPSA29.93 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500103.53
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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Related Compounds

1H-Pyrazole, 4-chloro-
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(1H-pyrazol-4-yl)methanamine dihydrochloride
CID 43810558
3-Iodo-4-chloro-1H-pyrazole
CID 90884073
3,4-dichloro-1H-pyrazole
CID 519196

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1H-pyrazol-2-ium?
The IUPAC name of 4-chloro-1H-pyrazol-2-ium (CID 173193392) is 4-chloro-1H-pyrazol-2-ium.
What is the SMILES notation for 4-chloro-1H-pyrazol-2-ium?
The canonical SMILES for 4-chloro-1H-pyrazol-2-ium is Clc1c[nH][nH+]c1.
What is the InChIKey of 4-chloro-1H-pyrazol-2-ium?
The InChIKey is BADSZRMNXWLUKO-UHFFFAOYSA-O. The full InChI is InChI=1S/C3H3ClN2/c4-3-1-5-6-2-3/h1-2H,(H,5,6)/p+1.
What are the key properties of 4-chloro-1H-pyrazol-2-ium?
4-chloro-1H-pyrazol-2-ium has a molecular weight of 103.53 g/mol, XLogP of 0.48, 0 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1H-pyrazol-2-ium is sourced from PubChem (CID 173193392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).