(3R)-3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-(4-pyridin-3-ylpiperazin-1-yl)butan-1-one

C20H27N5O2 — CID 97113863

IUPAC(3R)-3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-(4-pyridin-3-ylpiperazin-1-yl)butan-1-one
SMILESCC(=O)c1c(C)nn([C@H](C)CC(=O)N2CCN(c3cccnc3)CC2)c1C
InChIInChI=1S/C20H27N5O2/c1-14(25-16(3)20(17(4)26)15(2)22-25)12-19(27)24-10-8-23(9-11-24)18-6-5-7-21-13-18/h5-7,13-14H,8-12H2,1-4H3/t14-/m1/s1
InChIKeyMPZULXKEAIJDSV-CQSZACIVSA-N
MW369.47 g/mol
LogP2.40
Rot. Bonds5

About (3R)-3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-(4-pyridin-3-ylpiperazin-1-yl)butan-1-one

(3R)-3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-(4-pyridin-3-ylpiperazin-1-yl)butan-1-one (PubChem CID 97113863) has the molecular formula C20H27N5O2 and a molecular weight of 369.47 g/mol. Its IUPAC name is (3R)-3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-(4-pyridin-3-ylpiperazin-1-yl)butan-1-one.

Molecular Properties

Compound Name(3R)-3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-(4-pyridin-3-ylpiperazin-1-yl)butan-1-one
PubChem CID97113863
Molecular FormulaC20H27N5O2
Molecular Weight369.47 g/mol
Exact Mass369.22
IUPAC Name(3R)-3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-(4-pyridin-3-ylpiperazin-1-yl)butan-1-one
SMILESCC(=O)c1c(C)nn([C@H](C)CC(=O)N2CCN(c3cccnc3)CC2)c1C
InChIInChI=1S/C20H27N5O2/c1-14(25-16(3)20(17(4)26)15(2)22-25)12-19(27)24-10-8-23(9-11-24)18-6-5-7-21-13-18/h5-7,13-14H,8-12H2,1-4H3/t14-/m1/s1
InChIKeyMPZULXKEAIJDSV-CQSZACIVSA-N
XLogP2.40
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-(4-pyridin-3-ylpiperazin-1-yl)butan-1-one?
The IUPAC name of (3R)-3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-(4-pyridin-3-ylpiperazin-1-yl)butan-1-one (CID 97113863) is (3R)-3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-(4-pyridin-3-ylpiperazin-1-yl)butan-1-one.
What is the SMILES notation for (3R)-3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-(4-pyridin-3-ylpiperazin-1-yl)butan-1-one?
The canonical SMILES for (3R)-3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-(4-pyridin-3-ylpiperazin-1-yl)butan-1-one is CC(=O)c1c(C)nn([C@H](C)CC(=O)N2CCN(c3cccnc3)CC2)c1C.
What is the InChIKey of (3R)-3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-(4-pyridin-3-ylpiperazin-1-yl)butan-1-one?
The InChIKey is MPZULXKEAIJDSV-CQSZACIVSA-N. The full InChI is InChI=1S/C20H27N5O2/c1-14(25-16(3)20(17(4)26)15(2)22-25)12-19(27)24-10-8-23(9-11-24)18-6-5-7-21-13-18/h5-7,13-14H,8-12H2,1-4H3/t14-/m1/s1.
What are the key properties of (3R)-3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-(4-pyridin-3-ylpiperazin-1-yl)butan-1-one?
(3R)-3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-(4-pyridin-3-ylpiperazin-1-yl)butan-1-one has a molecular weight of 369.47 g/mol, XLogP of 2.40, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-(4-pyridin-3-ylpiperazin-1-yl)butan-1-one is sourced from PubChem (CID 97113863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).