N-(2-methoxyethyl)-2-pyridin-4-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide

C16H21N5O2 — CID 53165202

IUPACN-(2-methoxyethyl)-2-pyridin-4-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide
SMILESCOCCNC(=O)N1CCCn2nc(-c3ccncc3)cc2C1
InChIInChI=1S/C16H21N5O2/c1-23-10-7-18-16(22)20-8-2-9-21-14(12-20)11-15(19-21)13-3-5-17-6-4-13/h3-6,11H,2,7-10,12H2,1H3,(H,18,22)
InChIKeyFRLMQXODSTXGLB-UHFFFAOYSA-N
MW315.38 g/mol
LogP1.51
Rot. Bonds4

About N-(2-methoxyethyl)-2-pyridin-4-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide

N-(2-methoxyethyl)-2-pyridin-4-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide (PubChem CID 53165202) has the molecular formula C16H21N5O2 and a molecular weight of 315.38 g/mol. Its IUPAC name is N-(2-methoxyethyl)-2-pyridin-4-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-2-pyridin-4-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide
PubChem CID53165202
Molecular FormulaC16H21N5O2
Molecular Weight315.38 g/mol
Exact Mass315.17
IUPAC NameN-(2-methoxyethyl)-2-pyridin-4-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide
SMILESCOCCNC(=O)N1CCCn2nc(-c3ccncc3)cc2C1
InChIInChI=1S/C16H21N5O2/c1-23-10-7-18-16(22)20-8-2-9-21-14(12-20)11-15(19-21)13-3-5-17-6-4-13/h3-6,11H,2,7-10,12H2,1H3,(H,18,22)
InChIKeyFRLMQXODSTXGLB-UHFFFAOYSA-N
XLogP1.51
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-2-pyridin-4-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide?
The IUPAC name of N-(2-methoxyethyl)-2-pyridin-4-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide (CID 53165202) is N-(2-methoxyethyl)-2-pyridin-4-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide.
What is the SMILES notation for N-(2-methoxyethyl)-2-pyridin-4-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide?
The canonical SMILES for N-(2-methoxyethyl)-2-pyridin-4-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide is COCCNC(=O)N1CCCn2nc(-c3ccncc3)cc2C1.
What is the InChIKey of N-(2-methoxyethyl)-2-pyridin-4-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide?
The InChIKey is FRLMQXODSTXGLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O2/c1-23-10-7-18-16(22)20-8-2-9-21-14(12-20)11-15(19-21)13-3-5-17-6-4-13/h3-6,11H,2,7-10,12H2,1H3,(H,18,22).
What are the key properties of N-(2-methoxyethyl)-2-pyridin-4-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide?
N-(2-methoxyethyl)-2-pyridin-4-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide has a molecular weight of 315.38 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-2-pyridin-4-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide is sourced from PubChem (CID 53165202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).