2-chloro-2-methyl-1-[4-methyl-4-(4-propylpyrazol-1-yl)piperidin-1-yl]propan-1-one

C16H26ClN3O — CID 167187468

IUPAC2-chloro-2-methyl-1-[4-methyl-4-(4-propylpyrazol-1-yl)piperidin-1-yl]propan-1-one
SMILESCCCc1cnn(C2(C)CCN(C(=O)C(C)(C)Cl)CC2)c1
InChIInChI=1S/C16H26ClN3O/c1-5-6-13-11-18-20(12-13)16(4)7-9-19(10-8-16)14(21)15(2,3)17/h11-12H,5-10H2,1-4H3
InChIKeyNWQDIDLHAKEFPG-UHFFFAOYSA-N
MW311.86 g/mol
LogP3.19
Rot. Bonds4

About 2-chloro-2-methyl-1-[4-methyl-4-(4-propylpyrazol-1-yl)piperidin-1-yl]propan-1-one

2-chloro-2-methyl-1-[4-methyl-4-(4-propylpyrazol-1-yl)piperidin-1-yl]propan-1-one (PubChem CID 167187468) has the molecular formula C16H26ClN3O and a molecular weight of 311.86 g/mol. Its IUPAC name is 2-chloro-2-methyl-1-[4-methyl-4-(4-propylpyrazol-1-yl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-chloro-2-methyl-1-[4-methyl-4-(4-propylpyrazol-1-yl)piperidin-1-yl]propan-1-one
PubChem CID167187468
Molecular FormulaC16H26ClN3O
Molecular Weight311.86 g/mol
Exact Mass311.18
IUPAC Name2-chloro-2-methyl-1-[4-methyl-4-(4-propylpyrazol-1-yl)piperidin-1-yl]propan-1-one
SMILESCCCc1cnn(C2(C)CCN(C(=O)C(C)(C)Cl)CC2)c1
InChIInChI=1S/C16H26ClN3O/c1-5-6-13-11-18-20(12-13)16(4)7-9-19(10-8-16)14(21)15(2,3)17/h11-12H,5-10H2,1-4H3
InChIKeyNWQDIDLHAKEFPG-UHFFFAOYSA-N
XLogP3.19
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.86
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-2-methyl-1-[4-methyl-4-(4-propylpyrazol-1-yl)piperidin-1-yl]propan-1-one?
The IUPAC name of 2-chloro-2-methyl-1-[4-methyl-4-(4-propylpyrazol-1-yl)piperidin-1-yl]propan-1-one (CID 167187468) is 2-chloro-2-methyl-1-[4-methyl-4-(4-propylpyrazol-1-yl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 2-chloro-2-methyl-1-[4-methyl-4-(4-propylpyrazol-1-yl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 2-chloro-2-methyl-1-[4-methyl-4-(4-propylpyrazol-1-yl)piperidin-1-yl]propan-1-one is CCCc1cnn(C2(C)CCN(C(=O)C(C)(C)Cl)CC2)c1.
What is the InChIKey of 2-chloro-2-methyl-1-[4-methyl-4-(4-propylpyrazol-1-yl)piperidin-1-yl]propan-1-one?
The InChIKey is NWQDIDLHAKEFPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26ClN3O/c1-5-6-13-11-18-20(12-13)16(4)7-9-19(10-8-16)14(21)15(2,3)17/h11-12H,5-10H2,1-4H3.
What are the key properties of 2-chloro-2-methyl-1-[4-methyl-4-(4-propylpyrazol-1-yl)piperidin-1-yl]propan-1-one?
2-chloro-2-methyl-1-[4-methyl-4-(4-propylpyrazol-1-yl)piperidin-1-yl]propan-1-one has a molecular weight of 311.86 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2-methyl-1-[4-methyl-4-(4-propylpyrazol-1-yl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 167187468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).