3-(chloromethyl)-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole

C7H9ClN2O — CID 121215428

IUPAC3-(chloromethyl)-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole
SMILESClCc1n[nH]c2c1COCC2
InChIInChI=1S/C7H9ClN2O/c8-3-7-5-4-11-2-1-6(5)9-10-7/h1-4H2,(H,9,10)
InChIKeyXVVHGWMQZXSNFR-UHFFFAOYSA-N
MW172.61 g/mol
LogP1.22
Rot. Bonds1

About 3-(chloromethyl)-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole

3-(chloromethyl)-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole (PubChem CID 121215428) has the molecular formula C7H9ClN2O and a molecular weight of 172.61 g/mol. Its IUPAC name is 3-(chloromethyl)-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole.

Molecular Properties

Compound Name3-(chloromethyl)-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole
PubChem CID121215428
Molecular FormulaC7H9ClN2O
Molecular Weight172.61 g/mol
Exact Mass172.04
IUPAC Name3-(chloromethyl)-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole
SMILESClCc1n[nH]c2c1COCC2
InChIInChI=1S/C7H9ClN2O/c8-3-7-5-4-11-2-1-6(5)9-10-7/h1-4H2,(H,9,10)
InChIKeyXVVHGWMQZXSNFR-UHFFFAOYSA-N
XLogP1.22
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.61
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole?
The IUPAC name of 3-(chloromethyl)-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole (CID 121215428) is 3-(chloromethyl)-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole.
What is the SMILES notation for 3-(chloromethyl)-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole?
The canonical SMILES for 3-(chloromethyl)-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole is ClCc1n[nH]c2c1COCC2.
What is the InChIKey of 3-(chloromethyl)-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole?
The InChIKey is XVVHGWMQZXSNFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClN2O/c8-3-7-5-4-11-2-1-6(5)9-10-7/h1-4H2,(H,9,10).
What are the key properties of 3-(chloromethyl)-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole?
3-(chloromethyl)-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole has a molecular weight of 172.61 g/mol, XLogP of 1.22, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole is sourced from PubChem (CID 121215428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).