2-[4-(3-tert-butyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)phenyl]acetonitrile

C18H22N4 — CID 82587023

IUPAC2-[4-(3-tert-butyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)phenyl]acetonitrile
SMILESCC(C)(C)c1nn(-c2ccc(CC#N)cc2)c2c1CNCC2
InChIInChI=1S/C18H22N4/c1-18(2,3)17-15-12-20-11-9-16(15)22(21-17)14-6-4-13(5-7-14)8-10-19/h4-7,20H,8-9,11-12H2,1-3H3
InChIKeySYRTVHQYJZETHT-UHFFFAOYSA-N
MW294.40 g/mol
LogP2.88
Rot. Bonds2

About 2-[4-(3-tert-butyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)phenyl]acetonitrile

2-[4-(3-tert-butyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)phenyl]acetonitrile (PubChem CID 82587023) has the molecular formula C18H22N4 and a molecular weight of 294.40 g/mol. Its IUPAC name is 2-[4-(3-tert-butyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-(3-tert-butyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)phenyl]acetonitrile
PubChem CID82587023
Molecular FormulaC18H22N4
Molecular Weight294.40 g/mol
Exact Mass294.18
IUPAC Name2-[4-(3-tert-butyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)phenyl]acetonitrile
SMILESCC(C)(C)c1nn(-c2ccc(CC#N)cc2)c2c1CNCC2
InChIInChI=1S/C18H22N4/c1-18(2,3)17-15-12-20-11-9-16(15)22(21-17)14-6-4-13(5-7-14)8-10-19/h4-7,20H,8-9,11-12H2,1-3H3
InChIKeySYRTVHQYJZETHT-UHFFFAOYSA-N
XLogP2.88
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-tert-butyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)phenyl]acetonitrile?
The IUPAC name of 2-[4-(3-tert-butyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)phenyl]acetonitrile (CID 82587023) is 2-[4-(3-tert-butyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)phenyl]acetonitrile.
What is the SMILES notation for 2-[4-(3-tert-butyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)phenyl]acetonitrile?
The canonical SMILES for 2-[4-(3-tert-butyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)phenyl]acetonitrile is CC(C)(C)c1nn(-c2ccc(CC#N)cc2)c2c1CNCC2.
What is the InChIKey of 2-[4-(3-tert-butyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)phenyl]acetonitrile?
The InChIKey is SYRTVHQYJZETHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4/c1-18(2,3)17-15-12-20-11-9-16(15)22(21-17)14-6-4-13(5-7-14)8-10-19/h4-7,20H,8-9,11-12H2,1-3H3.
What are the key properties of 2-[4-(3-tert-butyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)phenyl]acetonitrile?
2-[4-(3-tert-butyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)phenyl]acetonitrile has a molecular weight of 294.40 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-tert-butyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)phenyl]acetonitrile is sourced from PubChem (CID 82587023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).