4-[3-(methoxymethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepin-1-yl]benzonitrile

C16H18N4O — CID 4274654

IUPAC4-[3-(methoxymethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepin-1-yl]benzonitrile
SMILESCOCc1nn(-c2ccc(C#N)cc2)c2c1CCCCN2
InChIInChI=1S/C16H18N4O/c1-21-11-15-14-4-2-3-9-18-16(14)20(19-15)13-7-5-12(10-17)6-8-13/h5-8,18H,2-4,9,11H2,1H3
InChIKeyNUSZZIPABNSBAS-UHFFFAOYSA-N
MW282.35 g/mol
LogP2.64
Rot. Bonds3

About 4-[3-(methoxymethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepin-1-yl]benzonitrile

4-[3-(methoxymethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepin-1-yl]benzonitrile (PubChem CID 4274654) has the molecular formula C16H18N4O and a molecular weight of 282.35 g/mol. Its IUPAC name is 4-[3-(methoxymethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-(methoxymethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepin-1-yl]benzonitrile
PubChem CID4274654
Molecular FormulaC16H18N4O
Molecular Weight282.35 g/mol
Exact Mass282.15
IUPAC Name4-[3-(methoxymethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepin-1-yl]benzonitrile
SMILESCOCc1nn(-c2ccc(C#N)cc2)c2c1CCCCN2
InChIInChI=1S/C16H18N4O/c1-21-11-15-14-4-2-3-9-18-16(14)20(19-15)13-7-5-12(10-17)6-8-13/h5-8,18H,2-4,9,11H2,1H3
InChIKeyNUSZZIPABNSBAS-UHFFFAOYSA-N
XLogP2.64
TPSA62.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.35
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[3-(methoxymethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepin-1-yl]benzonitrile with MolForge

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Related Compounds

4-(3-ethyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepin-1-yl)benzonitrile
CID 4587072
1-(4-ethylphenyl)-3-(methoxymethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 3260170
3-(methoxymethyl)-1-[4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 5095794
4-[3-(2-bromophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-1-yl]benzonitrile
CID 3994172
1-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 3683424
5-chloro-1-(4-cyanophenyl)-3-(methoxymethyl)pyrazole-4-carbonitrile
CID 63789495
3-(2-methylsulfanylethyl)-1-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 4024510
1-(2-ethylphenyl)-3-(methoxymethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 3685892
4-[3-(1-benzofuran-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-1-yl]benzonitrile
CID 3581463
1,3-bis(4-methoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 5174718
1-(4-chlorophenyl)-3-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 4618319
1-(4-fluorophenyl)-3-(2-piperidin-1-ylethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 4286535

Frequently Asked Questions

What is the IUPAC name of 4-[3-(methoxymethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepin-1-yl]benzonitrile?
The IUPAC name of 4-[3-(methoxymethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepin-1-yl]benzonitrile (CID 4274654) is 4-[3-(methoxymethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepin-1-yl]benzonitrile.
What is the SMILES notation for 4-[3-(methoxymethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepin-1-yl]benzonitrile?
The canonical SMILES for 4-[3-(methoxymethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepin-1-yl]benzonitrile is COCc1nn(-c2ccc(C#N)cc2)c2c1CCCCN2.
What is the InChIKey of 4-[3-(methoxymethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepin-1-yl]benzonitrile?
The InChIKey is NUSZZIPABNSBAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O/c1-21-11-15-14-4-2-3-9-18-16(14)20(19-15)13-7-5-12(10-17)6-8-13/h5-8,18H,2-4,9,11H2,1H3.
What are the key properties of 4-[3-(methoxymethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepin-1-yl]benzonitrile?
4-[3-(methoxymethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepin-1-yl]benzonitrile has a molecular weight of 282.35 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(methoxymethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepin-1-yl]benzonitrile is sourced from PubChem (CID 4274654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).