1-[(4-tert-butylphenyl)methyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carbonitrile

C18H22N4 — CID 82588660

IUPAC1-[(4-tert-butylphenyl)methyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carbonitrile
SMILESCC(C)(C)c1ccc(Cn2nc(C#N)c3c2CCNC3)cc1
InChIInChI=1S/C18H22N4/c1-18(2,3)14-6-4-13(5-7-14)12-22-17-8-9-20-11-15(17)16(10-19)21-22/h4-7,20H,8-9,11-12H2,1-3H3
InChIKeyKRGCDCDYNOIOFX-UHFFFAOYSA-N
MW294.40 g/mol
LogP2.75
Rot. Bonds2

About 1-[(4-tert-butylphenyl)methyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carbonitrile

1-[(4-tert-butylphenyl)methyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carbonitrile (PubChem CID 82588660) has the molecular formula C18H22N4 and a molecular weight of 294.40 g/mol. Its IUPAC name is 1-[(4-tert-butylphenyl)methyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carbonitrile.

Molecular Properties

Compound Name1-[(4-tert-butylphenyl)methyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carbonitrile
PubChem CID82588660
Molecular FormulaC18H22N4
Molecular Weight294.40 g/mol
Exact Mass294.18
IUPAC Name1-[(4-tert-butylphenyl)methyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carbonitrile
SMILESCC(C)(C)c1ccc(Cn2nc(C#N)c3c2CCNC3)cc1
InChIInChI=1S/C18H22N4/c1-18(2,3)14-6-4-13(5-7-14)12-22-17-8-9-20-11-15(17)16(10-19)21-22/h4-7,20H,8-9,11-12H2,1-3H3
InChIKeyKRGCDCDYNOIOFX-UHFFFAOYSA-N
XLogP2.75
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 ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-bromophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carbonitrile
CID 82588668
1-benzyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carbonitrile
CID 82588635
3-tert-butyl-1-[[4-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine
CID 110458959
1-(2-methylpropyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carbonitrile
CID 105456666
1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine
CID 82587041
5-tert-butyl-1-[(4-tert-butylphenyl)methyl]triazole-4-carbonitrile
CID 82204314
1-benzyl-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonitrile
CID 82586237
methyl 4-[[3-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]methyl]benzoate
CID 110458966
1-[[4-(dimethylamino)phenyl]methyl]-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonitrile
CID 82586257
2-[4-(3-tert-butyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)phenyl]acetonitrile
CID 82587023
3-(3-cyano-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)benzoic acid
CID 82588694
3-tert-butyl-1-(4-tert-butylphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine
CID 82587007

Frequently Asked Questions

What is the IUPAC name of 1-[(4-tert-butylphenyl)methyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carbonitrile?
The IUPAC name of 1-[(4-tert-butylphenyl)methyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carbonitrile (CID 82588660) is 1-[(4-tert-butylphenyl)methyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carbonitrile.
What is the SMILES notation for 1-[(4-tert-butylphenyl)methyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carbonitrile?
The canonical SMILES for 1-[(4-tert-butylphenyl)methyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carbonitrile is CC(C)(C)c1ccc(Cn2nc(C#N)c3c2CCNC3)cc1.
What is the InChIKey of 1-[(4-tert-butylphenyl)methyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carbonitrile?
The InChIKey is KRGCDCDYNOIOFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4/c1-18(2,3)14-6-4-13(5-7-14)12-22-17-8-9-20-11-15(17)16(10-19)21-22/h4-7,20H,8-9,11-12H2,1-3H3.
What are the key properties of 1-[(4-tert-butylphenyl)methyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carbonitrile?
1-[(4-tert-butylphenyl)methyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carbonitrile has a molecular weight of 294.40 g/mol, XLogP of 2.75, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-tert-butylphenyl)methyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carbonitrile is sourced from PubChem (CID 82588660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).