1-[4-(1-methylpyrazol-3-yl)piperidin-1-yl]-4-phenylbutane-1,4-dione

C19H23N3O2 — CID 121021005

IUPAC1-[4-(1-methylpyrazol-3-yl)piperidin-1-yl]-4-phenylbutane-1,4-dione
SMILESCn1ccc(C2CCN(C(=O)CCC(=O)c3ccccc3)CC2)n1
InChIInChI=1S/C19H23N3O2/c1-21-12-11-17(20-21)15-9-13-22(14-10-15)19(24)8-7-18(23)16-5-3-2-4-6-16/h2-6,11-12,15H,7-10,13-14H2,1H3
InChIKeyUEHYBPSNJMPTAW-UHFFFAOYSA-N
MW325.41 g/mol
LogP2.79
Rot. Bonds5

About 1-[4-(1-methylpyrazol-3-yl)piperidin-1-yl]-4-phenylbutane-1,4-dione

1-[4-(1-methylpyrazol-3-yl)piperidin-1-yl]-4-phenylbutane-1,4-dione (PubChem CID 121021005) has the molecular formula C19H23N3O2 and a molecular weight of 325.41 g/mol. Its IUPAC name is 1-[4-(1-methylpyrazol-3-yl)piperidin-1-yl]-4-phenylbutane-1,4-dione.

Molecular Properties

Compound Name1-[4-(1-methylpyrazol-3-yl)piperidin-1-yl]-4-phenylbutane-1,4-dione
PubChem CID121021005
Molecular FormulaC19H23N3O2
Molecular Weight325.41 g/mol
Exact Mass325.18
IUPAC Name1-[4-(1-methylpyrazol-3-yl)piperidin-1-yl]-4-phenylbutane-1,4-dione
SMILESCn1ccc(C2CCN(C(=O)CCC(=O)c3ccccc3)CC2)n1
InChIInChI=1S/C19H23N3O2/c1-21-12-11-17(20-21)15-9-13-22(14-10-15)19(24)8-7-18(23)16-5-3-2-4-6-16/h2-6,11-12,15H,7-10,13-14H2,1H3
InChIKeyUEHYBPSNJMPTAW-UHFFFAOYSA-N
XLogP2.79
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3S)-3-[1-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]-4-phenylbutane-1,4-dione
CID 126443917
1-[3-(1-methylpyrazol-3-yl)piperidin-1-yl]-3-phenylsulfanylpropan-1-one
CID 119103876
1-[4-(methoxymethyl)piperidin-1-yl]-4-phenylbutane-1,4-dione
CID 121091399
1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-phenylbutane-1,4-dione
CID 31186982
tert-butyl 4-(1-methylpyrazol-3-yl)piperidine-1-carboxylate
CID 122270741
1-[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]-4-phenylbutane-1,4-dione
CID 121190540
1-(4-amino-3,3-dimethylpiperidin-1-yl)-4-phenylbutane-1,4-dione
CID 120816946
1-phenyl-4-(4-propan-2-ylpiperazin-1-yl)butane-1,4-dione
CID 91004491
1-phenyl-4-[4-[(2-propan-2-ylimidazol-1-yl)methyl]piperidin-1-yl]butane-1,4-dione
CID 90492814
1-phenyl-4-[(7S)-7-phenyl-1,4-thiazepan-4-yl]butane-1,4-dione
CID 124670829
1-(4-chlorophenyl)-4-[4-(4-cyclopropyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]butane-1,4-dione
CID 90540603
1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]-4-phenylbutane-1,4-dione
CID 90631072

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-methylpyrazol-3-yl)piperidin-1-yl]-4-phenylbutane-1,4-dione?
The IUPAC name of 1-[4-(1-methylpyrazol-3-yl)piperidin-1-yl]-4-phenylbutane-1,4-dione (CID 121021005) is 1-[4-(1-methylpyrazol-3-yl)piperidin-1-yl]-4-phenylbutane-1,4-dione.
What is the SMILES notation for 1-[4-(1-methylpyrazol-3-yl)piperidin-1-yl]-4-phenylbutane-1,4-dione?
The canonical SMILES for 1-[4-(1-methylpyrazol-3-yl)piperidin-1-yl]-4-phenylbutane-1,4-dione is Cn1ccc(C2CCN(C(=O)CCC(=O)c3ccccc3)CC2)n1.
What is the InChIKey of 1-[4-(1-methylpyrazol-3-yl)piperidin-1-yl]-4-phenylbutane-1,4-dione?
The InChIKey is UEHYBPSNJMPTAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2/c1-21-12-11-17(20-21)15-9-13-22(14-10-15)19(24)8-7-18(23)16-5-3-2-4-6-16/h2-6,11-12,15H,7-10,13-14H2,1H3.
What are the key properties of 1-[4-(1-methylpyrazol-3-yl)piperidin-1-yl]-4-phenylbutane-1,4-dione?
1-[4-(1-methylpyrazol-3-yl)piperidin-1-yl]-4-phenylbutane-1,4-dione has a molecular weight of 325.41 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-methylpyrazol-3-yl)piperidin-1-yl]-4-phenylbutane-1,4-dione is sourced from PubChem (CID 121021005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).