6-[[(7S)-5-(furan-3-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]oxy]pyridine-3-carbonitrile

C18H15N5O3 — CID 124787249

IUPAC6-[[(7S)-5-(furan-3-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]oxy]pyridine-3-carbonitrile
SMILESN#Cc1ccc(O[C@H]2CN(C(=O)c3ccoc3)Cc3ccnn3C2)nc1
InChIInChI=1S/C18H15N5O3/c19-7-13-1-2-17(20-8-13)26-16-10-22(18(24)14-4-6-25-12-14)9-15-3-5-21-23(15)11-16/h1-6,8,12,16H,9-11H2/t16-/m0/s1
InChIKeyXWHKOOGNMBLBTP-INIZCTEOSA-N
MW349.35 g/mol
LogP1.85
Rot. Bonds3

About 6-[[(7S)-5-(furan-3-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]oxy]pyridine-3-carbonitrile

6-[[(7S)-5-(furan-3-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]oxy]pyridine-3-carbonitrile (PubChem CID 124787249) has the molecular formula C18H15N5O3 and a molecular weight of 349.35 g/mol. Its IUPAC name is 6-[[(7S)-5-(furan-3-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]oxy]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[[(7S)-5-(furan-3-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]oxy]pyridine-3-carbonitrile
PubChem CID124787249
Molecular FormulaC18H15N5O3
Molecular Weight349.35 g/mol
Exact Mass349.12
IUPAC Name6-[[(7S)-5-(furan-3-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]oxy]pyridine-3-carbonitrile
SMILESN#Cc1ccc(O[C@H]2CN(C(=O)c3ccoc3)Cc3ccnn3C2)nc1
InChIInChI=1S/C18H15N5O3/c19-7-13-1-2-17(20-8-13)26-16-10-22(18(24)14-4-6-25-12-14)9-15-3-5-21-23(15)11-16/h1-6,8,12,16H,9-11H2/t16-/m0/s1
InChIKeyXWHKOOGNMBLBTP-INIZCTEOSA-N
XLogP1.85
TPSA97.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.35
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[[(7S)-5-(furan-3-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]oxy]pyridine-3-carbonitrile?
The IUPAC name of 6-[[(7S)-5-(furan-3-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]oxy]pyridine-3-carbonitrile (CID 124787249) is 6-[[(7S)-5-(furan-3-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]oxy]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[[(7S)-5-(furan-3-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]oxy]pyridine-3-carbonitrile?
The canonical SMILES for 6-[[(7S)-5-(furan-3-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]oxy]pyridine-3-carbonitrile is N#Cc1ccc(O[C@H]2CN(C(=O)c3ccoc3)Cc3ccnn3C2)nc1.
What is the InChIKey of 6-[[(7S)-5-(furan-3-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]oxy]pyridine-3-carbonitrile?
The InChIKey is XWHKOOGNMBLBTP-INIZCTEOSA-N. The full InChI is InChI=1S/C18H15N5O3/c19-7-13-1-2-17(20-8-13)26-16-10-22(18(24)14-4-6-25-12-14)9-15-3-5-21-23(15)11-16/h1-6,8,12,16H,9-11H2/t16-/m0/s1.
What are the key properties of 6-[[(7S)-5-(furan-3-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]oxy]pyridine-3-carbonitrile?
6-[[(7S)-5-(furan-3-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]oxy]pyridine-3-carbonitrile has a molecular weight of 349.35 g/mol, XLogP of 1.85, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(7S)-5-(furan-3-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]oxy]pyridine-3-carbonitrile is sourced from PubChem (CID 124787249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).