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

C17H21N5 — CID 841803

IUPAC2-amino-4-(1,5-dimethylpyrazol-4-yl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile
SMILESCc1c(-c2c(C#N)c(N)nc3c2CCCCCC3)cnn1C
InChIInChI=1S/C17H21N5/c1-11-14(10-20-22(11)2)16-12-7-5-3-4-6-8-15(12)21-17(19)13(16)9-18/h10H,3-8H2,1-2H3,(H2,19,21)
InChIKeyJIDFWHQSJCXTCB-UHFFFAOYSA-N
MW295.39 g/mol
LogP2.90
Rot. Bonds1

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

2-amino-4-(1,5-dimethylpyrazol-4-yl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile (PubChem CID 841803) has the molecular formula C17H21N5 and a molecular weight of 295.39 g/mol. Its IUPAC name is 2-amino-4-(1,5-dimethylpyrazol-4-yl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(1,5-dimethylpyrazol-4-yl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile
PubChem CID841803
Molecular FormulaC17H21N5
Molecular Weight295.39 g/mol
Exact Mass295.18
IUPAC Name2-amino-4-(1,5-dimethylpyrazol-4-yl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile
SMILESCc1c(-c2c(C#N)c(N)nc3c2CCCCCC3)cnn1C
InChIInChI=1S/C17H21N5/c1-11-14(10-20-22(11)2)16-12-7-5-3-4-6-8-15(12)21-17(19)13(16)9-18/h10H,3-8H2,1-2H3,(H2,19,21)
InChIKeyJIDFWHQSJCXTCB-UHFFFAOYSA-N
XLogP2.90
TPSA80.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(1,5-dimethylpyrazol-4-yl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile?
The IUPAC name of 2-amino-4-(1,5-dimethylpyrazol-4-yl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile (CID 841803) is 2-amino-4-(1,5-dimethylpyrazol-4-yl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(1,5-dimethylpyrazol-4-yl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile?
The canonical SMILES for 2-amino-4-(1,5-dimethylpyrazol-4-yl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile is Cc1c(-c2c(C#N)c(N)nc3c2CCCCCC3)cnn1C.
What is the InChIKey of 2-amino-4-(1,5-dimethylpyrazol-4-yl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile?
The InChIKey is JIDFWHQSJCXTCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5/c1-11-14(10-20-22(11)2)16-12-7-5-3-4-6-8-15(12)21-17(19)13(16)9-18/h10H,3-8H2,1-2H3,(H2,19,21).
What are the key properties of 2-amino-4-(1,5-dimethylpyrazol-4-yl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile?
2-amino-4-(1,5-dimethylpyrazol-4-yl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile has a molecular weight of 295.39 g/mol, XLogP of 2.90, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(1,5-dimethylpyrazol-4-yl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile is sourced from PubChem (CID 841803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).