2-[2-(5-cyclopropylpyrazol-1-yl)ethyl]-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one

C17H23N5O — CID 50955763

IUPAC2-[2-(5-cyclopropylpyrazol-1-yl)ethyl]-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one
SMILESCC1(C)CNC(=O)c2nc(CCn3nccc3C3CC3)[nH]c2C1
InChIInChI=1S/C17H23N5O/c1-17(2)9-12-15(16(23)18-10-17)21-14(20-12)6-8-22-13(5-7-19-22)11-3-4-11/h5,7,11H,3-4,6,8-10H2,1-2H3,(H,18,23)(H,20,21)
InChIKeyFWNNQJIOMIPBFC-UHFFFAOYSA-N
MW313.41 g/mol
LogP2.04
Rot. Bonds4

About 2-[2-(5-cyclopropylpyrazol-1-yl)ethyl]-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one

2-[2-(5-cyclopropylpyrazol-1-yl)ethyl]-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one (PubChem CID 50955763) has the molecular formula C17H23N5O and a molecular weight of 313.41 g/mol. Its IUPAC name is 2-[2-(5-cyclopropylpyrazol-1-yl)ethyl]-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one.

Molecular Properties

Compound Name2-[2-(5-cyclopropylpyrazol-1-yl)ethyl]-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one
PubChem CID50955763
Molecular FormulaC17H23N5O
Molecular Weight313.41 g/mol
Exact Mass313.19
IUPAC Name2-[2-(5-cyclopropylpyrazol-1-yl)ethyl]-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one
SMILESCC1(C)CNC(=O)c2nc(CCn3nccc3C3CC3)[nH]c2C1
InChIInChI=1S/C17H23N5O/c1-17(2)9-12-15(16(23)18-10-17)21-14(20-12)6-8-22-13(5-7-19-22)11-3-4-11/h5,7,11H,3-4,6,8-10H2,1-2H3,(H,18,23)(H,20,21)
InChIKeyFWNNQJIOMIPBFC-UHFFFAOYSA-N
XLogP2.04
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.41
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-cyclopropylpyrazol-1-yl)ethyl]-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one?
The IUPAC name of 2-[2-(5-cyclopropylpyrazol-1-yl)ethyl]-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one (CID 50955763) is 2-[2-(5-cyclopropylpyrazol-1-yl)ethyl]-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one.
What is the SMILES notation for 2-[2-(5-cyclopropylpyrazol-1-yl)ethyl]-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one?
The canonical SMILES for 2-[2-(5-cyclopropylpyrazol-1-yl)ethyl]-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one is CC1(C)CNC(=O)c2nc(CCn3nccc3C3CC3)[nH]c2C1.
What is the InChIKey of 2-[2-(5-cyclopropylpyrazol-1-yl)ethyl]-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one?
The InChIKey is FWNNQJIOMIPBFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O/c1-17(2)9-12-15(16(23)18-10-17)21-14(20-12)6-8-22-13(5-7-19-22)11-3-4-11/h5,7,11H,3-4,6,8-10H2,1-2H3,(H,18,23)(H,20,21).
What are the key properties of 2-[2-(5-cyclopropylpyrazol-1-yl)ethyl]-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one?
2-[2-(5-cyclopropylpyrazol-1-yl)ethyl]-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one has a molecular weight of 313.41 g/mol, XLogP of 2.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-cyclopropylpyrazol-1-yl)ethyl]-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one is sourced from PubChem (CID 50955763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).