2-[1-(3-chloro-2-methylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]acetonitrile

C16H16ClN3 — CID 82591808

IUPAC2-[1-(3-chloro-2-methylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]acetonitrile
SMILESCc1c(Cl)cccc1-n1ncc2c1CCCC2CC#N
InChIInChI=1S/C16H16ClN3/c1-11-14(17)5-3-6-15(11)20-16-7-2-4-12(8-9-18)13(16)10-19-20/h3,5-6,10,12H,2,4,7-8H2,1H3
InChIKeyXMNANKPWNHGESR-UHFFFAOYSA-N
MW285.78 g/mol
LogP4.17
Rot. Bonds2

About 2-[1-(3-chloro-2-methylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]acetonitrile

2-[1-(3-chloro-2-methylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]acetonitrile (PubChem CID 82591808) has the molecular formula C16H16ClN3 and a molecular weight of 285.78 g/mol. Its IUPAC name is 2-[1-(3-chloro-2-methylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-(3-chloro-2-methylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]acetonitrile
PubChem CID82591808
Molecular FormulaC16H16ClN3
Molecular Weight285.78 g/mol
Exact Mass285.10
IUPAC Name2-[1-(3-chloro-2-methylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]acetonitrile
SMILESCc1c(Cl)cccc1-n1ncc2c1CCCC2CC#N
InChIInChI=1S/C16H16ClN3/c1-11-14(17)5-3-6-15(11)20-16-7-2-4-12(8-9-18)13(16)10-19-20/h3,5-6,10,12H,2,4,7-8H2,1H3
InChIKeyXMNANKPWNHGESR-UHFFFAOYSA-N
XLogP4.17
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.78
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-chloro-2-methylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]acetonitrile?
The IUPAC name of 2-[1-(3-chloro-2-methylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]acetonitrile (CID 82591808) is 2-[1-(3-chloro-2-methylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]acetonitrile.
What is the SMILES notation for 2-[1-(3-chloro-2-methylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]acetonitrile?
The canonical SMILES for 2-[1-(3-chloro-2-methylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]acetonitrile is Cc1c(Cl)cccc1-n1ncc2c1CCCC2CC#N.
What is the InChIKey of 2-[1-(3-chloro-2-methylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]acetonitrile?
The InChIKey is XMNANKPWNHGESR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3/c1-11-14(17)5-3-6-15(11)20-16-7-2-4-12(8-9-18)13(16)10-19-20/h3,5-6,10,12H,2,4,7-8H2,1H3.
What are the key properties of 2-[1-(3-chloro-2-methylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]acetonitrile?
2-[1-(3-chloro-2-methylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]acetonitrile has a molecular weight of 285.78 g/mol, XLogP of 4.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-chloro-2-methylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]acetonitrile is sourced from PubChem (CID 82591808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).