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

C20H29N5O2 — CID 126440847

IUPAC(3S)-3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]butan-1-one
SMILESCC(=O)c1c(C)nn([C@@H](C)CC(=O)N2CCC(Cn3ccnc3)CC2)c1C
InChIInChI=1S/C20H29N5O2/c1-14(25-16(3)20(17(4)26)15(2)22-25)11-19(27)24-8-5-18(6-9-24)12-23-10-7-21-13-23/h7,10,13-14,18H,5-6,8-9,11-12H2,1-4H3/t14-/m0/s1
InChIKeyYZWMWLJCFSJLTB-AWEZNQCLSA-N
MW371.49 g/mol
LogP2.79
Rot. Bonds6

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

(3S)-3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]butan-1-one (PubChem CID 126440847) has the molecular formula C20H29N5O2 and a molecular weight of 371.49 g/mol. Its IUPAC name is (3S)-3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name(3S)-3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]butan-1-one
PubChem CID126440847
Molecular FormulaC20H29N5O2
Molecular Weight371.49 g/mol
Exact Mass371.23
IUPAC Name(3S)-3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]butan-1-one
SMILESCC(=O)c1c(C)nn([C@@H](C)CC(=O)N2CCC(Cn3ccnc3)CC2)c1C
InChIInChI=1S/C20H29N5O2/c1-14(25-16(3)20(17(4)26)15(2)22-25)11-19(27)24-8-5-18(6-9-24)12-23-10-7-21-13-23/h7,10,13-14,18H,5-6,8-9,11-12H2,1-4H3/t14-/m0/s1
InChIKeyYZWMWLJCFSJLTB-AWEZNQCLSA-N
XLogP2.79
TPSA73.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.49
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3S)-3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]butan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]butan-1-one?
The IUPAC name of (3S)-3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]butan-1-one (CID 126440847) is (3S)-3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]butan-1-one.
What is the SMILES notation for (3S)-3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]butan-1-one?
The canonical SMILES for (3S)-3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]butan-1-one is CC(=O)c1c(C)nn([C@@H](C)CC(=O)N2CCC(Cn3ccnc3)CC2)c1C.
What is the InChIKey of (3S)-3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]butan-1-one?
The InChIKey is YZWMWLJCFSJLTB-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H29N5O2/c1-14(25-16(3)20(17(4)26)15(2)22-25)11-19(27)24-8-5-18(6-9-24)12-23-10-7-21-13-23/h7,10,13-14,18H,5-6,8-9,11-12H2,1-4H3/t14-/m0/s1.
What are the key properties of (3S)-3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]butan-1-one?
(3S)-3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]butan-1-one has a molecular weight of 371.49 g/mol, XLogP of 2.79, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]butan-1-one is sourced from PubChem (CID 126440847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).