(3R)-3-ethyl-4-(2-pyrazol-1-ylpyridine-4-carbonyl)-1,4-diazepan-2-one

C16H19N5O2 — CID 136586988

IUPAC(3R)-3-ethyl-4-(2-pyrazol-1-ylpyridine-4-carbonyl)-1,4-diazepan-2-one
SMILESCC[C@@H]1C(=O)NCCCN1C(=O)c1ccnc(-n2cccn2)c1
InChIInChI=1S/C16H19N5O2/c1-2-13-15(22)18-6-3-9-20(13)16(23)12-5-8-17-14(11-12)21-10-4-7-19-21/h4-5,7-8,10-11,13H,2-3,6,9H2,1H3,(H,18,22)/t13-/m1/s1
InChIKeyCODSLHRFDOLQLD-CYBMUJFWSA-N
MW313.36 g/mol
LogP1.01
Rot. Bonds3

About (3R)-3-ethyl-4-(2-pyrazol-1-ylpyridine-4-carbonyl)-1,4-diazepan-2-one

(3R)-3-ethyl-4-(2-pyrazol-1-ylpyridine-4-carbonyl)-1,4-diazepan-2-one (PubChem CID 136586988) has the molecular formula C16H19N5O2 and a molecular weight of 313.36 g/mol. Its IUPAC name is (3R)-3-ethyl-4-(2-pyrazol-1-ylpyridine-4-carbonyl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name(3R)-3-ethyl-4-(2-pyrazol-1-ylpyridine-4-carbonyl)-1,4-diazepan-2-one
PubChem CID136586988
Molecular FormulaC16H19N5O2
Molecular Weight313.36 g/mol
Exact Mass313.15
IUPAC Name(3R)-3-ethyl-4-(2-pyrazol-1-ylpyridine-4-carbonyl)-1,4-diazepan-2-one
SMILESCC[C@@H]1C(=O)NCCCN1C(=O)c1ccnc(-n2cccn2)c1
InChIInChI=1S/C16H19N5O2/c1-2-13-15(22)18-6-3-9-20(13)16(23)12-5-8-17-14(11-12)21-10-4-7-19-21/h4-5,7-8,10-11,13H,2-3,6,9H2,1H3,(H,18,22)/t13-/m1/s1
InChIKeyCODSLHRFDOLQLD-CYBMUJFWSA-N
XLogP1.01
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-ethyl-4-(2-pyrazol-1-ylpyridine-4-carbonyl)-1,4-diazepan-2-one?
The IUPAC name of (3R)-3-ethyl-4-(2-pyrazol-1-ylpyridine-4-carbonyl)-1,4-diazepan-2-one (CID 136586988) is (3R)-3-ethyl-4-(2-pyrazol-1-ylpyridine-4-carbonyl)-1,4-diazepan-2-one.
What is the SMILES notation for (3R)-3-ethyl-4-(2-pyrazol-1-ylpyridine-4-carbonyl)-1,4-diazepan-2-one?
The canonical SMILES for (3R)-3-ethyl-4-(2-pyrazol-1-ylpyridine-4-carbonyl)-1,4-diazepan-2-one is CC[C@@H]1C(=O)NCCCN1C(=O)c1ccnc(-n2cccn2)c1.
What is the InChIKey of (3R)-3-ethyl-4-(2-pyrazol-1-ylpyridine-4-carbonyl)-1,4-diazepan-2-one?
The InChIKey is CODSLHRFDOLQLD-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H19N5O2/c1-2-13-15(22)18-6-3-9-20(13)16(23)12-5-8-17-14(11-12)21-10-4-7-19-21/h4-5,7-8,10-11,13H,2-3,6,9H2,1H3,(H,18,22)/t13-/m1/s1.
What are the key properties of (3R)-3-ethyl-4-(2-pyrazol-1-ylpyridine-4-carbonyl)-1,4-diazepan-2-one?
(3R)-3-ethyl-4-(2-pyrazol-1-ylpyridine-4-carbonyl)-1,4-diazepan-2-one has a molecular weight of 313.36 g/mol, XLogP of 1.01, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-ethyl-4-(2-pyrazol-1-ylpyridine-4-carbonyl)-1,4-diazepan-2-one is sourced from PubChem (CID 136586988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).