2-(4-chloro-3-methylpyrazol-1-yl)-1-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone

C17H25ClN4O — CID 70758383

IUPAC2-(4-chloro-3-methylpyrazol-1-yl)-1-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
SMILESCc1nn(CC(=O)N2C[C@@H]3CC[C@H](C2)N(CC2CC2)C3)cc1Cl
InChIInChI=1S/C17H25ClN4O/c1-12-16(18)10-22(19-12)11-17(23)21-8-14-4-5-15(9-21)20(7-14)6-13-2-3-13/h10,13-15H,2-9,11H2,1H3/t14-,15-/m1/s1
InChIKeyIDVXVPFXJHXTOR-HUUCEWRRSA-N
MW336.87 g/mol
LogP2.18
Rot. Bonds4

About 2-(4-chloro-3-methylpyrazol-1-yl)-1-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone

2-(4-chloro-3-methylpyrazol-1-yl)-1-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone (PubChem CID 70758383) has the molecular formula C17H25ClN4O and a molecular weight of 336.87 g/mol. Its IUPAC name is 2-(4-chloro-3-methylpyrazol-1-yl)-1-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone.

Molecular Properties

Compound Name2-(4-chloro-3-methylpyrazol-1-yl)-1-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
PubChem CID70758383
Molecular FormulaC17H25ClN4O
Molecular Weight336.87 g/mol
Exact Mass336.17
IUPAC Name2-(4-chloro-3-methylpyrazol-1-yl)-1-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
SMILESCc1nn(CC(=O)N2C[C@@H]3CC[C@H](C2)N(CC2CC2)C3)cc1Cl
InChIInChI=1S/C17H25ClN4O/c1-12-16(18)10-22(19-12)11-17(23)21-8-14-4-5-15(9-21)20(7-14)6-13-2-3-13/h10,13-15H,2-9,11H2,1H3/t14-,15-/m1/s1
InChIKeyIDVXVPFXJHXTOR-HUUCEWRRSA-N
XLogP2.18
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.87
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-methylpyrazol-1-yl)-1-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone?
The IUPAC name of 2-(4-chloro-3-methylpyrazol-1-yl)-1-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone (CID 70758383) is 2-(4-chloro-3-methylpyrazol-1-yl)-1-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone.
What is the SMILES notation for 2-(4-chloro-3-methylpyrazol-1-yl)-1-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone?
The canonical SMILES for 2-(4-chloro-3-methylpyrazol-1-yl)-1-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone is Cc1nn(CC(=O)N2C[C@@H]3CC[C@H](C2)N(CC2CC2)C3)cc1Cl.
What is the InChIKey of 2-(4-chloro-3-methylpyrazol-1-yl)-1-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone?
The InChIKey is IDVXVPFXJHXTOR-HUUCEWRRSA-N. The full InChI is InChI=1S/C17H25ClN4O/c1-12-16(18)10-22(19-12)11-17(23)21-8-14-4-5-15(9-21)20(7-14)6-13-2-3-13/h10,13-15H,2-9,11H2,1H3/t14-,15-/m1/s1.
What are the key properties of 2-(4-chloro-3-methylpyrazol-1-yl)-1-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone?
2-(4-chloro-3-methylpyrazol-1-yl)-1-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone has a molecular weight of 336.87 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-methylpyrazol-1-yl)-1-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone is sourced from PubChem (CID 70758383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).