(3S)-3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[4-(1H-imidazol-2-yl)piperidin-1-yl]butan-1-one

C19H27N5O2 — CID 95880906

IUPAC(3S)-3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[4-(1H-imidazol-2-yl)piperidin-1-yl]butan-1-one
SMILESCC(=O)c1c(C)nn([C@@H](C)CC(=O)N2CCC(c3ncc[nH]3)CC2)c1C
InChIInChI=1S/C19H27N5O2/c1-12(24-14(3)18(15(4)25)13(2)22-24)11-17(26)23-9-5-16(6-10-23)19-20-7-8-21-19/h7-8,12,16H,5-6,9-11H2,1-4H3,(H,20,21)/t12-/m0/s1
InChIKeyNNNSXYUGYYHCLI-LBPRGKRZSA-N
MW357.46 g/mol
LogP2.78
Rot. Bonds5

About (3S)-3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[4-(1H-imidazol-2-yl)piperidin-1-yl]butan-1-one

(3S)-3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[4-(1H-imidazol-2-yl)piperidin-1-yl]butan-1-one (PubChem CID 95880906) has the molecular formula C19H27N5O2 and a molecular weight of 357.46 g/mol. Its IUPAC name is (3S)-3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[4-(1H-imidazol-2-yl)piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name(3S)-3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[4-(1H-imidazol-2-yl)piperidin-1-yl]butan-1-one
PubChem CID95880906
Molecular FormulaC19H27N5O2
Molecular Weight357.46 g/mol
Exact Mass357.22
IUPAC Name(3S)-3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[4-(1H-imidazol-2-yl)piperidin-1-yl]butan-1-one
SMILESCC(=O)c1c(C)nn([C@@H](C)CC(=O)N2CCC(c3ncc[nH]3)CC2)c1C
InChIInChI=1S/C19H27N5O2/c1-12(24-14(3)18(15(4)25)13(2)22-24)11-17(26)23-9-5-16(6-10-23)19-20-7-8-21-19/h7-8,12,16H,5-6,9-11H2,1-4H3,(H,20,21)/t12-/m0/s1
InChIKeyNNNSXYUGYYHCLI-LBPRGKRZSA-N
XLogP2.78
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[4-(1H-imidazol-2-yl)piperidin-1-yl]butan-1-one?
The IUPAC name of (3S)-3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[4-(1H-imidazol-2-yl)piperidin-1-yl]butan-1-one (CID 95880906) is (3S)-3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[4-(1H-imidazol-2-yl)piperidin-1-yl]butan-1-one.
What is the SMILES notation for (3S)-3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[4-(1H-imidazol-2-yl)piperidin-1-yl]butan-1-one?
The canonical SMILES for (3S)-3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[4-(1H-imidazol-2-yl)piperidin-1-yl]butan-1-one is CC(=O)c1c(C)nn([C@@H](C)CC(=O)N2CCC(c3ncc[nH]3)CC2)c1C.
What is the InChIKey of (3S)-3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[4-(1H-imidazol-2-yl)piperidin-1-yl]butan-1-one?
The InChIKey is NNNSXYUGYYHCLI-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H27N5O2/c1-12(24-14(3)18(15(4)25)13(2)22-24)11-17(26)23-9-5-16(6-10-23)19-20-7-8-21-19/h7-8,12,16H,5-6,9-11H2,1-4H3,(H,20,21)/t12-/m0/s1.
What are the key properties of (3S)-3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[4-(1H-imidazol-2-yl)piperidin-1-yl]butan-1-one?
(3S)-3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[4-(1H-imidazol-2-yl)piperidin-1-yl]butan-1-one has a molecular weight of 357.46 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[4-(1H-imidazol-2-yl)piperidin-1-yl]butan-1-one is sourced from PubChem (CID 95880906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).