(3S)-1-(azepan-1-yl)-3-[[(2S)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]amino]butan-1-one

C17H30N4O — CID 97104008

IUPAC(3S)-1-(azepan-1-yl)-3-[[(2S)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]amino]butan-1-one
SMILESCc1cc(C[C@H](C)N[C@@H](C)CC(=O)N2CCCCCC2)n[nH]1
InChIInChI=1S/C17H30N4O/c1-13(10-16-11-15(3)19-20-16)18-14(2)12-17(22)21-8-6-4-5-7-9-21/h11,13-14,18H,4-10,12H2,1-3H3,(H,19,20)/t13-,14-/m0/s1
InChIKeyZRWOQHGIVKWCFI-KBPBESRZSA-N
MW306.45 g/mol
LogP2.42
Rot. Bonds6

About (3S)-1-(azepan-1-yl)-3-[[(2S)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]amino]butan-1-one

(3S)-1-(azepan-1-yl)-3-[[(2S)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]amino]butan-1-one (PubChem CID 97104008) has the molecular formula C17H30N4O and a molecular weight of 306.45 g/mol. Its IUPAC name is (3S)-1-(azepan-1-yl)-3-[[(2S)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]amino]butan-1-one.

Molecular Properties

Compound Name(3S)-1-(azepan-1-yl)-3-[[(2S)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]amino]butan-1-one
PubChem CID97104008
Molecular FormulaC17H30N4O
Molecular Weight306.45 g/mol
Exact Mass306.24
IUPAC Name(3S)-1-(azepan-1-yl)-3-[[(2S)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]amino]butan-1-one
SMILESCc1cc(C[C@H](C)N[C@@H](C)CC(=O)N2CCCCCC2)n[nH]1
InChIInChI=1S/C17H30N4O/c1-13(10-16-11-15(3)19-20-16)18-14(2)12-17(22)21-8-6-4-5-7-9-21/h11,13-14,18H,4-10,12H2,1-3H3,(H,19,20)/t13-,14-/m0/s1
InChIKeyZRWOQHGIVKWCFI-KBPBESRZSA-N
XLogP2.42
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-(azepan-1-yl)-3-[[(2S)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]amino]butan-1-one?
The IUPAC name of (3S)-1-(azepan-1-yl)-3-[[(2S)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]amino]butan-1-one (CID 97104008) is (3S)-1-(azepan-1-yl)-3-[[(2S)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]amino]butan-1-one.
What is the SMILES notation for (3S)-1-(azepan-1-yl)-3-[[(2S)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]amino]butan-1-one?
The canonical SMILES for (3S)-1-(azepan-1-yl)-3-[[(2S)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]amino]butan-1-one is Cc1cc(C[C@H](C)N[C@@H](C)CC(=O)N2CCCCCC2)n[nH]1.
What is the InChIKey of (3S)-1-(azepan-1-yl)-3-[[(2S)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]amino]butan-1-one?
The InChIKey is ZRWOQHGIVKWCFI-KBPBESRZSA-N. The full InChI is InChI=1S/C17H30N4O/c1-13(10-16-11-15(3)19-20-16)18-14(2)12-17(22)21-8-6-4-5-7-9-21/h11,13-14,18H,4-10,12H2,1-3H3,(H,19,20)/t13-,14-/m0/s1.
What are the key properties of (3S)-1-(azepan-1-yl)-3-[[(2S)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]amino]butan-1-one?
(3S)-1-(azepan-1-yl)-3-[[(2S)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]amino]butan-1-one has a molecular weight of 306.45 g/mol, XLogP of 2.42, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(azepan-1-yl)-3-[[(2S)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]amino]butan-1-one is sourced from PubChem (CID 97104008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).