1-methyl-3-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine

C14H18N4 — CID 4012730

IUPAC1-methyl-3-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
SMILESCn1nc(Cc2ccccn2)c2c1NCCCC2
InChIInChI=1S/C14H18N4/c1-18-14-12(7-3-5-9-16-14)13(17-18)10-11-6-2-4-8-15-11/h2,4,6,8,16H,3,5,7,9-10H2,1H3
InChIKeyLHIFRCPMNGUCCP-UHFFFAOYSA-N
MW242.33 g/mol
LogP2.15
Rot. Bonds2

About 1-methyl-3-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine

1-methyl-3-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine (PubChem CID 4012730) has the molecular formula C14H18N4 and a molecular weight of 242.33 g/mol. Its IUPAC name is 1-methyl-3-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine.

Molecular Properties

Compound Name1-methyl-3-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
PubChem CID4012730
Molecular FormulaC14H18N4
Molecular Weight242.33 g/mol
Exact Mass242.15
IUPAC Name1-methyl-3-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
SMILESCn1nc(Cc2ccccn2)c2c1NCCCC2
InChIInChI=1S/C14H18N4/c1-18-14-12(7-3-5-9-16-14)13(17-18)10-11-6-2-4-8-15-11/h2,4,6,8,16H,3,5,7,9-10H2,1H3
InChIKeyLHIFRCPMNGUCCP-UHFFFAOYSA-N
XLogP2.15
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.33
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-methylphenyl)-3-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 4014106
1-(3,5-dichlorophenyl)-3-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 3567421
3-[(4-fluorophenyl)methyl]-1-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 5107006
1-(2,4-dichlorophenyl)-3-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 3519301
1-(2-nitrophenyl)-3-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 4669775
3-[3-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepin-1-yl]benzoic acid
CID 4031752
1-methyl-3-pyridin-4-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4687311
3-(2-methoxyphenyl)-1-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3970333
1-(2-chlorophenyl)-3-[(2-chlorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 5032182
1-methyl-3-pentan-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 5042100
3-(3-bromophenyl)-1-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4613171
1-(2,3-dimethylphenyl)-3-[(2-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 3996113

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The IUPAC name of 1-methyl-3-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine (CID 4012730) is 1-methyl-3-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine.
What is the SMILES notation for 1-methyl-3-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The canonical SMILES for 1-methyl-3-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine is Cn1nc(Cc2ccccn2)c2c1NCCCC2.
What is the InChIKey of 1-methyl-3-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The InChIKey is LHIFRCPMNGUCCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4/c1-18-14-12(7-3-5-9-16-14)13(17-18)10-11-6-2-4-8-15-11/h2,4,6,8,16H,3,5,7,9-10H2,1H3.
What are the key properties of 1-methyl-3-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
1-methyl-3-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine has a molecular weight of 242.33 g/mol, XLogP of 2.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine is sourced from PubChem (CID 4012730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).