2-amino-4-(1,3,5-trimethylpyrazol-4-yl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile

C18H23N5 — CID 841963

IUPAC2-amino-4-(1,3,5-trimethylpyrazol-4-yl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile
SMILESCc1nn(C)c(C)c1-c1c(C#N)c(N)nc2c1CCCCCC2
InChIInChI=1S/C18H23N5/c1-11-16(12(2)23(3)22-11)17-13-8-6-4-5-7-9-15(13)21-18(20)14(17)10-19/h4-9H2,1-3H3,(H2,20,21)
InChIKeyLJPXNPGXRQLVOP-UHFFFAOYSA-N
MW309.42 g/mol
LogP3.21
Rot. Bonds1

About 2-amino-4-(1,3,5-trimethylpyrazol-4-yl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile

2-amino-4-(1,3,5-trimethylpyrazol-4-yl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile (PubChem CID 841963) has the molecular formula C18H23N5 and a molecular weight of 309.42 g/mol. Its IUPAC name is 2-amino-4-(1,3,5-trimethylpyrazol-4-yl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(1,3,5-trimethylpyrazol-4-yl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile
PubChem CID841963
Molecular FormulaC18H23N5
Molecular Weight309.42 g/mol
Exact Mass309.20
IUPAC Name2-amino-4-(1,3,5-trimethylpyrazol-4-yl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile
SMILESCc1nn(C)c(C)c1-c1c(C#N)c(N)nc2c1CCCCCC2
InChIInChI=1S/C18H23N5/c1-11-16(12(2)23(3)22-11)17-13-8-6-4-5-7-9-15(13)21-18(20)14(17)10-19/h4-9H2,1-3H3,(H2,20,21)
InChIKeyLJPXNPGXRQLVOP-UHFFFAOYSA-N
XLogP3.21
TPSA80.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.42
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(1,3,5-trimethylpyrazol-4-yl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile?
The IUPAC name of 2-amino-4-(1,3,5-trimethylpyrazol-4-yl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile (CID 841963) is 2-amino-4-(1,3,5-trimethylpyrazol-4-yl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(1,3,5-trimethylpyrazol-4-yl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile?
The canonical SMILES for 2-amino-4-(1,3,5-trimethylpyrazol-4-yl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile is Cc1nn(C)c(C)c1-c1c(C#N)c(N)nc2c1CCCCCC2.
What is the InChIKey of 2-amino-4-(1,3,5-trimethylpyrazol-4-yl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile?
The InChIKey is LJPXNPGXRQLVOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5/c1-11-16(12(2)23(3)22-11)17-13-8-6-4-5-7-9-15(13)21-18(20)14(17)10-19/h4-9H2,1-3H3,(H2,20,21).
What are the key properties of 2-amino-4-(1,3,5-trimethylpyrazol-4-yl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile?
2-amino-4-(1,3,5-trimethylpyrazol-4-yl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile has a molecular weight of 309.42 g/mol, XLogP of 3.21, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(1,3,5-trimethylpyrazol-4-yl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile is sourced from PubChem (CID 841963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).