2-chloro-1-[(3S)-3-methyl-4-(1-methylpyrazole-4-carbonyl)piperazin-1-yl]propan-1-one;hydrochloride

C13H20Cl2N4O2 — CID 166419357

IUPAC2-chloro-1-[(3S)-3-methyl-4-(1-methylpyrazole-4-carbonyl)piperazin-1-yl]propan-1-one;hydrochloride
SMILESCC(Cl)C(=O)N1CCN(C(=O)c2cnn(C)c2)[C@@H](C)C1.Cl
InChIInChI=1S/C13H19ClN4O2.ClH/c1-9-7-17(12(19)10(2)14)4-5-18(9)13(20)11-6-15-16(3)8-11;/h6,8-10H,4-5,7H2,1-3H3;1H/t9-,10?;/m0./s1
InChIKeyKHNDTAMPERMHPA-KKFCBZOWSA-N
MW335.24 g/mol
LogP1.14
Rot. Bonds2

About 2-chloro-1-[(3S)-3-methyl-4-(1-methylpyrazole-4-carbonyl)piperazin-1-yl]propan-1-one;hydrochloride

2-chloro-1-[(3S)-3-methyl-4-(1-methylpyrazole-4-carbonyl)piperazin-1-yl]propan-1-one;hydrochloride (PubChem CID 166419357) has the molecular formula C13H20Cl2N4O2 and a molecular weight of 335.24 g/mol. Its IUPAC name is 2-chloro-1-[(3S)-3-methyl-4-(1-methylpyrazole-4-carbonyl)piperazin-1-yl]propan-1-one;hydrochloride.

Molecular Properties

Compound Name2-chloro-1-[(3S)-3-methyl-4-(1-methylpyrazole-4-carbonyl)piperazin-1-yl]propan-1-one;hydrochloride
PubChem CID166419357
Molecular FormulaC13H20Cl2N4O2
Molecular Weight335.24 g/mol
Exact Mass334.10
IUPAC Name2-chloro-1-[(3S)-3-methyl-4-(1-methylpyrazole-4-carbonyl)piperazin-1-yl]propan-1-one;hydrochloride
SMILESCC(Cl)C(=O)N1CCN(C(=O)c2cnn(C)c2)[C@@H](C)C1.Cl
InChIInChI=1S/C13H19ClN4O2.ClH/c1-9-7-17(12(19)10(2)14)4-5-18(9)13(20)11-6-15-16(3)8-11;/h6,8-10H,4-5,7H2,1-3H3;1H/t9-,10?;/m0./s1
InChIKeyKHNDTAMPERMHPA-KKFCBZOWSA-N
XLogP1.14
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.24
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-1-[(3S)-3-methyl-4-(1-methylpyrazole-4-carbonyl)piperazin-1-yl]propan-1-one;hydrochloride?
The IUPAC name of 2-chloro-1-[(3S)-3-methyl-4-(1-methylpyrazole-4-carbonyl)piperazin-1-yl]propan-1-one;hydrochloride (CID 166419357) is 2-chloro-1-[(3S)-3-methyl-4-(1-methylpyrazole-4-carbonyl)piperazin-1-yl]propan-1-one;hydrochloride.
What is the SMILES notation for 2-chloro-1-[(3S)-3-methyl-4-(1-methylpyrazole-4-carbonyl)piperazin-1-yl]propan-1-one;hydrochloride?
The canonical SMILES for 2-chloro-1-[(3S)-3-methyl-4-(1-methylpyrazole-4-carbonyl)piperazin-1-yl]propan-1-one;hydrochloride is CC(Cl)C(=O)N1CCN(C(=O)c2cnn(C)c2)[C@@H](C)C1.Cl.
What is the InChIKey of 2-chloro-1-[(3S)-3-methyl-4-(1-methylpyrazole-4-carbonyl)piperazin-1-yl]propan-1-one;hydrochloride?
The InChIKey is KHNDTAMPERMHPA-KKFCBZOWSA-N. The full InChI is InChI=1S/C13H19ClN4O2.ClH/c1-9-7-17(12(19)10(2)14)4-5-18(9)13(20)11-6-15-16(3)8-11;/h6,8-10H,4-5,7H2,1-3H3;1H/t9-,10?;/m0./s1.
What are the key properties of 2-chloro-1-[(3S)-3-methyl-4-(1-methylpyrazole-4-carbonyl)piperazin-1-yl]propan-1-one;hydrochloride?
2-chloro-1-[(3S)-3-methyl-4-(1-methylpyrazole-4-carbonyl)piperazin-1-yl]propan-1-one;hydrochloride has a molecular weight of 335.24 g/mol, XLogP of 1.14, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[(3S)-3-methyl-4-(1-methylpyrazole-4-carbonyl)piperazin-1-yl]propan-1-one;hydrochloride is sourced from PubChem (CID 166419357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).