(4S)-2-(3,4-dichlorophenyl)-5-methyl-4-(piperidin-1-ylmethyl)-4H-pyrazol-3-one

C16H19Cl2N3O — CID 40600379

IUPAC(4S)-2-(3,4-dichlorophenyl)-5-methyl-4-(piperidin-1-ylmethyl)-4H-pyrazol-3-one
SMILESCC1=NN(c2ccc(Cl)c(Cl)c2)C(=O)[C@H]1CN1CCCCC1
InChIInChI=1S/C16H19Cl2N3O/c1-11-13(10-20-7-3-2-4-8-20)16(22)21(19-11)12-5-6-14(17)15(18)9-12/h5-6,9,13H,2-4,7-8,10H2,1H3/t13-/m0/s1
InChIKeyWDOOSDNCIQQEMX-ZDUSSCGKSA-N
MW340.25 g/mol
LogP3.82
Rot. Bonds3

About (4S)-2-(3,4-dichlorophenyl)-5-methyl-4-(piperidin-1-ylmethyl)-4H-pyrazol-3-one

(4S)-2-(3,4-dichlorophenyl)-5-methyl-4-(piperidin-1-ylmethyl)-4H-pyrazol-3-one (PubChem CID 40600379) has the molecular formula C16H19Cl2N3O and a molecular weight of 340.25 g/mol. Its IUPAC name is (4S)-2-(3,4-dichlorophenyl)-5-methyl-4-(piperidin-1-ylmethyl)-4H-pyrazol-3-one.

Molecular Properties

Compound Name(4S)-2-(3,4-dichlorophenyl)-5-methyl-4-(piperidin-1-ylmethyl)-4H-pyrazol-3-one
PubChem CID40600379
Molecular FormulaC16H19Cl2N3O
Molecular Weight340.25 g/mol
Exact Mass339.09
IUPAC Name(4S)-2-(3,4-dichlorophenyl)-5-methyl-4-(piperidin-1-ylmethyl)-4H-pyrazol-3-one
SMILESCC1=NN(c2ccc(Cl)c(Cl)c2)C(=O)[C@H]1CN1CCCCC1
InChIInChI=1S/C16H19Cl2N3O/c1-11-13(10-20-7-3-2-4-8-20)16(22)21(19-11)12-5-6-14(17)15(18)9-12/h5-6,9,13H,2-4,7-8,10H2,1H3/t13-/m0/s1
InChIKeyWDOOSDNCIQQEMX-ZDUSSCGKSA-N
XLogP3.82
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.25
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S)-2-(3,4-dichlorophenyl)-5-methyl-4-(piperidin-1-ylmethyl)-4H-pyrazol-3-one?
The IUPAC name of (4S)-2-(3,4-dichlorophenyl)-5-methyl-4-(piperidin-1-ylmethyl)-4H-pyrazol-3-one (CID 40600379) is (4S)-2-(3,4-dichlorophenyl)-5-methyl-4-(piperidin-1-ylmethyl)-4H-pyrazol-3-one.
What is the SMILES notation for (4S)-2-(3,4-dichlorophenyl)-5-methyl-4-(piperidin-1-ylmethyl)-4H-pyrazol-3-one?
The canonical SMILES for (4S)-2-(3,4-dichlorophenyl)-5-methyl-4-(piperidin-1-ylmethyl)-4H-pyrazol-3-one is CC1=NN(c2ccc(Cl)c(Cl)c2)C(=O)[C@H]1CN1CCCCC1.
What is the InChIKey of (4S)-2-(3,4-dichlorophenyl)-5-methyl-4-(piperidin-1-ylmethyl)-4H-pyrazol-3-one?
The InChIKey is WDOOSDNCIQQEMX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H19Cl2N3O/c1-11-13(10-20-7-3-2-4-8-20)16(22)21(19-11)12-5-6-14(17)15(18)9-12/h5-6,9,13H,2-4,7-8,10H2,1H3/t13-/m0/s1.
What are the key properties of (4S)-2-(3,4-dichlorophenyl)-5-methyl-4-(piperidin-1-ylmethyl)-4H-pyrazol-3-one?
(4S)-2-(3,4-dichlorophenyl)-5-methyl-4-(piperidin-1-ylmethyl)-4H-pyrazol-3-one has a molecular weight of 340.25 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-(3,4-dichlorophenyl)-5-methyl-4-(piperidin-1-ylmethyl)-4H-pyrazol-3-one is sourced from PubChem (CID 40600379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).