2-[2-[hydroxy-(2-methylpyrazol-3-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]pyridine-3-carbonitrile

C18H19N7O — CID 91764207

IUPAC2-[2-[hydroxy-(2-methylpyrazol-3-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]pyridine-3-carbonitrile
SMILESCn1nccc1C(O)c1cc2n(n1)CCCN(c1ncccc1C#N)C2
InChIInChI=1S/C18H19N7O/c1-23-16(5-7-21-23)17(26)15-10-14-12-24(8-3-9-25(14)22-15)18-13(11-19)4-2-6-20-18/h2,4-7,10,17,26H,3,8-9,12H2,1H3
InChIKeyBRULYZIYIWMRCT-UHFFFAOYSA-N
MW349.40 g/mol
LogP1.38
Rot. Bonds3

About 2-[2-[hydroxy-(2-methylpyrazol-3-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]pyridine-3-carbonitrile

2-[2-[hydroxy-(2-methylpyrazol-3-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]pyridine-3-carbonitrile (PubChem CID 91764207) has the molecular formula C18H19N7O and a molecular weight of 349.40 g/mol. Its IUPAC name is 2-[2-[hydroxy-(2-methylpyrazol-3-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[2-[hydroxy-(2-methylpyrazol-3-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]pyridine-3-carbonitrile
PubChem CID91764207
Molecular FormulaC18H19N7O
Molecular Weight349.40 g/mol
Exact Mass349.17
IUPAC Name2-[2-[hydroxy-(2-methylpyrazol-3-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]pyridine-3-carbonitrile
SMILESCn1nccc1C(O)c1cc2n(n1)CCCN(c1ncccc1C#N)C2
InChIInChI=1S/C18H19N7O/c1-23-16(5-7-21-23)17(26)15-10-14-12-24(8-3-9-25(14)22-15)18-13(11-19)4-2-6-20-18/h2,4-7,10,17,26H,3,8-9,12H2,1H3
InChIKeyBRULYZIYIWMRCT-UHFFFAOYSA-N
XLogP1.38
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.40
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[hydroxy-(2-methylpyrazol-3-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]pyridine-3-carbonitrile?
The IUPAC name of 2-[2-[hydroxy-(2-methylpyrazol-3-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]pyridine-3-carbonitrile (CID 91764207) is 2-[2-[hydroxy-(2-methylpyrazol-3-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[2-[hydroxy-(2-methylpyrazol-3-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]pyridine-3-carbonitrile?
The canonical SMILES for 2-[2-[hydroxy-(2-methylpyrazol-3-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]pyridine-3-carbonitrile is Cn1nccc1C(O)c1cc2n(n1)CCCN(c1ncccc1C#N)C2.
What is the InChIKey of 2-[2-[hydroxy-(2-methylpyrazol-3-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]pyridine-3-carbonitrile?
The InChIKey is BRULYZIYIWMRCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N7O/c1-23-16(5-7-21-23)17(26)15-10-14-12-24(8-3-9-25(14)22-15)18-13(11-19)4-2-6-20-18/h2,4-7,10,17,26H,3,8-9,12H2,1H3.
What are the key properties of 2-[2-[hydroxy-(2-methylpyrazol-3-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]pyridine-3-carbonitrile?
2-[2-[hydroxy-(2-methylpyrazol-3-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]pyridine-3-carbonitrile has a molecular weight of 349.40 g/mol, XLogP of 1.38, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[hydroxy-(2-methylpyrazol-3-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 91764207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).