5-(chloromethyl)-1H-pyrazole

C4H5ClN2 — CID 13334799

IUPAC5-(chloromethyl)-1H-pyrazole
SMILESClCc1ccn[nH]1
InChIInChI=1S/C4H5ClN2/c5-3-4-1-2-6-7-4/h1-2H,3H2,(H,6,7)
InChIKeyPZIHQZWEGCWSHF-UHFFFAOYSA-N
MW116.55 g/mol
LogP1.15
Rot. Bonds1

About 5-(chloromethyl)-1H-pyrazole

5-(chloromethyl)-1H-pyrazole (PubChem CID 13334799) has the molecular formula C4H5ClN2 and a molecular weight of 116.55 g/mol. Its IUPAC name is 5-(chloromethyl)-1H-pyrazole.

Molecular Properties

Compound Name5-(chloromethyl)-1H-pyrazole
PubChem CID13334799
Molecular FormulaC4H5ClN2
Molecular Weight116.55 g/mol
Exact Mass116.01
IUPAC Name5-(chloromethyl)-1H-pyrazole
SMILESClCc1ccn[nH]1
InChIInChI=1S/C4H5ClN2/c5-3-4-1-2-6-7-4/h1-2H,3H2,(H,6,7)
InChIKeyPZIHQZWEGCWSHF-UHFFFAOYSA-N
XLogP1.15
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.55
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-Methylpyrazole
CID 15073
4-chloro-5-methyl-1H-pyrazole
CID 204169
5-ethynyl-1H-pyrazole
CID 54014389
3-(Trifluoromethyl)pyrazole
CID 1807034
5-(2-chloroethyl)-1H-pyrazole
CID 433639
3-(3-chloropropyl)-1H-pyrazole
CID 15287070
3-Ethenyl-1H-pyrazole
CID 565051
3-(difluoromethyl)-1H-pyrazole
CID 23006208
3-(chlorodifluoromethyl)-1H-pyrazole
CID 59403642
3-(Chloromethyl)pyrazole hydrochloride
CID 22990480
1H-pyrazole-3-carboximidamide hydrochloride
CID 135741955
1-(1H-Pyrazol-5-yl)methanamine
CID 7147653

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-1H-pyrazole?
The IUPAC name of 5-(chloromethyl)-1H-pyrazole (CID 13334799) is 5-(chloromethyl)-1H-pyrazole.
What is the SMILES notation for 5-(chloromethyl)-1H-pyrazole?
The canonical SMILES for 5-(chloromethyl)-1H-pyrazole is ClCc1ccn[nH]1.
What is the InChIKey of 5-(chloromethyl)-1H-pyrazole?
The InChIKey is PZIHQZWEGCWSHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5ClN2/c5-3-4-1-2-6-7-4/h1-2H,3H2,(H,6,7).
What are the key properties of 5-(chloromethyl)-1H-pyrazole?
5-(chloromethyl)-1H-pyrazole has a molecular weight of 116.55 g/mol, XLogP of 1.15, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-1H-pyrazole is sourced from PubChem (CID 13334799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).