3-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)propanenitrile

C10H12ClN3 — CID 66023229

IUPAC3-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)propanenitrile
SMILESN#CCCn1nc2c(c1Cl)CCCC2
InChIInChI=1S/C10H12ClN3/c11-10-8-4-1-2-5-9(8)13-14(10)7-3-6-12/h1-5,7H2
InChIKeyKHFCNMXDTMHIPT-UHFFFAOYSA-N
MW209.68 g/mol
LogP2.33
Rot. Bonds2

About 3-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)propanenitrile

3-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)propanenitrile (PubChem CID 66023229) has the molecular formula C10H12ClN3 and a molecular weight of 209.68 g/mol. Its IUPAC name is 3-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)propanenitrile.

Molecular Properties

Compound Name3-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)propanenitrile
PubChem CID66023229
Molecular FormulaC10H12ClN3
Molecular Weight209.68 g/mol
Exact Mass209.07
IUPAC Name3-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)propanenitrile
SMILESN#CCCn1nc2c(c1Cl)CCCC2
InChIInChI=1S/C10H12ClN3/c11-10-8-4-1-2-5-9(8)13-14(10)7-3-6-12/h1-5,7H2
InChIKeyKHFCNMXDTMHIPT-UHFFFAOYSA-N
XLogP2.33
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.68
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)propanenitrile?
The IUPAC name of 3-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)propanenitrile (CID 66023229) is 3-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)propanenitrile.
What is the SMILES notation for 3-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)propanenitrile?
The canonical SMILES for 3-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)propanenitrile is N#CCCn1nc2c(c1Cl)CCCC2.
What is the InChIKey of 3-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)propanenitrile?
The InChIKey is KHFCNMXDTMHIPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN3/c11-10-8-4-1-2-5-9(8)13-14(10)7-3-6-12/h1-5,7H2.
What are the key properties of 3-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)propanenitrile?
3-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)propanenitrile has a molecular weight of 209.68 g/mol, XLogP of 2.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)propanenitrile is sourced from PubChem (CID 66023229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).