1-[(4S)-4-propan-2-ylazepan-1-yl]-3-pyrazol-1-ylpropan-1-one

C15H25N3O — CID 100612517

IUPAC1-[(4S)-4-propan-2-ylazepan-1-yl]-3-pyrazol-1-ylpropan-1-one
SMILESCC(C)[C@H]1CCCN(C(=O)CCn2cccn2)CC1
InChIInChI=1S/C15H25N3O/c1-13(2)14-5-3-9-17(11-6-14)15(19)7-12-18-10-4-8-16-18/h4,8,10,13-14H,3,5-7,9,11-12H2,1-2H3/t14-/m0/s1
InChIKeyJXSFTTDIUNIEFH-AWEZNQCLSA-N
MW263.38 g/mol
LogP2.56
Rot. Bonds4

About 1-[(4S)-4-propan-2-ylazepan-1-yl]-3-pyrazol-1-ylpropan-1-one

1-[(4S)-4-propan-2-ylazepan-1-yl]-3-pyrazol-1-ylpropan-1-one (PubChem CID 100612517) has the molecular formula C15H25N3O and a molecular weight of 263.38 g/mol. Its IUPAC name is 1-[(4S)-4-propan-2-ylazepan-1-yl]-3-pyrazol-1-ylpropan-1-one.

Molecular Properties

Compound Name1-[(4S)-4-propan-2-ylazepan-1-yl]-3-pyrazol-1-ylpropan-1-one
PubChem CID100612517
Molecular FormulaC15H25N3O
Molecular Weight263.38 g/mol
Exact Mass263.20
IUPAC Name1-[(4S)-4-propan-2-ylazepan-1-yl]-3-pyrazol-1-ylpropan-1-one
SMILESCC(C)[C@H]1CCCN(C(=O)CCn2cccn2)CC1
InChIInChI=1S/C15H25N3O/c1-13(2)14-5-3-9-17(11-6-14)15(19)7-12-18-10-4-8-16-18/h4,8,10,13-14H,3,5-7,9,11-12H2,1-2H3/t14-/m0/s1
InChIKeyJXSFTTDIUNIEFH-AWEZNQCLSA-N
XLogP2.56
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-4-propan-2-ylazepan-1-yl]-3-pyrazol-1-ylpropan-1-one?
The IUPAC name of 1-[(4S)-4-propan-2-ylazepan-1-yl]-3-pyrazol-1-ylpropan-1-one (CID 100612517) is 1-[(4S)-4-propan-2-ylazepan-1-yl]-3-pyrazol-1-ylpropan-1-one.
What is the SMILES notation for 1-[(4S)-4-propan-2-ylazepan-1-yl]-3-pyrazol-1-ylpropan-1-one?
The canonical SMILES for 1-[(4S)-4-propan-2-ylazepan-1-yl]-3-pyrazol-1-ylpropan-1-one is CC(C)[C@H]1CCCN(C(=O)CCn2cccn2)CC1.
What is the InChIKey of 1-[(4S)-4-propan-2-ylazepan-1-yl]-3-pyrazol-1-ylpropan-1-one?
The InChIKey is JXSFTTDIUNIEFH-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H25N3O/c1-13(2)14-5-3-9-17(11-6-14)15(19)7-12-18-10-4-8-16-18/h4,8,10,13-14H,3,5-7,9,11-12H2,1-2H3/t14-/m0/s1.
What are the key properties of 1-[(4S)-4-propan-2-ylazepan-1-yl]-3-pyrazol-1-ylpropan-1-one?
1-[(4S)-4-propan-2-ylazepan-1-yl]-3-pyrazol-1-ylpropan-1-one has a molecular weight of 263.38 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-4-propan-2-ylazepan-1-yl]-3-pyrazol-1-ylpropan-1-one is sourced from PubChem (CID 100612517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).