2-[[1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl(methyl)amino]methyl]pyridine-4-carbonitrile

C17H21N5 — CID 118762991

IUPAC2-[[1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl(methyl)amino]methyl]pyridine-4-carbonitrile
SMILESCN(Cc1cc(C#N)ccn1)Cc1n[nH]c2c1CCCCC2
InChIInChI=1S/C17H21N5/c1-22(11-14-9-13(10-18)7-8-19-14)12-17-15-5-3-2-4-6-16(15)20-21-17/h7-9H,2-6,11-12H2,1H3,(H,20,21)
InChIKeyYIJACQHWWISOSD-UHFFFAOYSA-N
MW295.39 g/mol
LogP2.58
Rot. Bonds4

About 2-[[1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl(methyl)amino]methyl]pyridine-4-carbonitrile

2-[[1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl(methyl)amino]methyl]pyridine-4-carbonitrile (PubChem CID 118762991) has the molecular formula C17H21N5 and a molecular weight of 295.39 g/mol. Its IUPAC name is 2-[[1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl(methyl)amino]methyl]pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[[1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl(methyl)amino]methyl]pyridine-4-carbonitrile
PubChem CID118762991
Molecular FormulaC17H21N5
Molecular Weight295.39 g/mol
Exact Mass295.18
IUPAC Name2-[[1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl(methyl)amino]methyl]pyridine-4-carbonitrile
SMILESCN(Cc1cc(C#N)ccn1)Cc1n[nH]c2c1CCCCC2
InChIInChI=1S/C17H21N5/c1-22(11-14-9-13(10-18)7-8-19-14)12-17-15-5-3-2-4-6-16(15)20-21-17/h7-9H,2-6,11-12H2,1H3,(H,20,21)
InChIKeyYIJACQHWWISOSD-UHFFFAOYSA-N
XLogP2.58
TPSA68.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl(methyl)amino]methyl]pyridine-4-carbonitrile with MolForge

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Related Compounds

2-[4-[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amino]piperidin-1-yl]pyridine-4-carbonitrile
CID 72935903
N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-1-(2-methoxypyrimidin-5-yl)-N-methylmethanamine
CID 131917395
N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-N-methyl-1-pyrazolo[1,5-a]pyrimidin-3-ylmethanamine
CID 56722576
N-methyl-1-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanamine
CID 3157469
N-[(4-cyano-2-pyridinyl)methyl]-N-methylacetamide
CID 178152271
1-(2-chloro-4-ethoxy-5-methoxyphenyl)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)methanamine
CID 46992531
N-methyl-4-pyridin-3-yl-N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)pyrimidin-2-amine
CID 74233572
1-(2-cyclopentyloxyphenyl)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)methanamine
CID 46963129
N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-N-methyl-2-oxo-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxamide
CID 77086051
1,5-dimethyl-4-[[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amino]methyl]-2-phenylpyrazol-3-one
CID 77079144
[2,4,6-trimethyl-3-[[methyl(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)amino]methyl]phenyl]methyl acetate
CID 46995020
2-[4-[4-[[1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl(methyl)amino]methyl]phenyl]pyrazol-1-yl]propanamide
CID 170511777

Frequently Asked Questions

What is the IUPAC name of 2-[[1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl(methyl)amino]methyl]pyridine-4-carbonitrile?
The IUPAC name of 2-[[1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl(methyl)amino]methyl]pyridine-4-carbonitrile (CID 118762991) is 2-[[1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl(methyl)amino]methyl]pyridine-4-carbonitrile.
What is the SMILES notation for 2-[[1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl(methyl)amino]methyl]pyridine-4-carbonitrile?
The canonical SMILES for 2-[[1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl(methyl)amino]methyl]pyridine-4-carbonitrile is CN(Cc1cc(C#N)ccn1)Cc1n[nH]c2c1CCCCC2.
What is the InChIKey of 2-[[1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl(methyl)amino]methyl]pyridine-4-carbonitrile?
The InChIKey is YIJACQHWWISOSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5/c1-22(11-14-9-13(10-18)7-8-19-14)12-17-15-5-3-2-4-6-16(15)20-21-17/h7-9H,2-6,11-12H2,1H3,(H,20,21).
What are the key properties of 2-[[1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl(methyl)amino]methyl]pyridine-4-carbonitrile?
2-[[1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl(methyl)amino]methyl]pyridine-4-carbonitrile has a molecular weight of 295.39 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl(methyl)amino]methyl]pyridine-4-carbonitrile is sourced from PubChem (CID 118762991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).