4-(3-amino-1,5-dichloropentan-3-yl)-1,5-dimethyl-2-phenylpyrazol-3-one;hydrochloride

C16H22Cl3N3O — CID 21127156

IUPAC4-(3-amino-1,5-dichloropentan-3-yl)-1,5-dimethyl-2-phenylpyrazol-3-one;hydrochloride
SMILESCc1c(C(N)(CCCl)CCCl)c(=O)n(-c2ccccc2)n1C.Cl
InChIInChI=1S/C16H21Cl2N3O.ClH/c1-12-14(16(19,8-10-17)9-11-18)15(22)21(20(12)2)13-6-4-3-5-7-13;/h3-7H,8-11,19H2,1-2H3;1H
InChIKeyGWZLYKJNGOVRBJ-UHFFFAOYSA-N
MW378.73 g/mol
LogP3.32
Rot. Bonds6

About 4-(3-amino-1,5-dichloropentan-3-yl)-1,5-dimethyl-2-phenylpyrazol-3-one;hydrochloride

4-(3-amino-1,5-dichloropentan-3-yl)-1,5-dimethyl-2-phenylpyrazol-3-one;hydrochloride (PubChem CID 21127156) has the molecular formula C16H22Cl3N3O and a molecular weight of 378.73 g/mol. Its IUPAC name is 4-(3-amino-1,5-dichloropentan-3-yl)-1,5-dimethyl-2-phenylpyrazol-3-one;hydrochloride.

Molecular Properties

Compound Name4-(3-amino-1,5-dichloropentan-3-yl)-1,5-dimethyl-2-phenylpyrazol-3-one;hydrochloride
PubChem CID21127156
Molecular FormulaC16H22Cl3N3O
Molecular Weight378.73 g/mol
Exact Mass377.08
IUPAC Name4-(3-amino-1,5-dichloropentan-3-yl)-1,5-dimethyl-2-phenylpyrazol-3-one;hydrochloride
SMILESCc1c(C(N)(CCCl)CCCl)c(=O)n(-c2ccccc2)n1C.Cl
InChIInChI=1S/C16H21Cl2N3O.ClH/c1-12-14(16(19,8-10-17)9-11-18)15(22)21(20(12)2)13-6-4-3-5-7-13;/h3-7H,8-11,19H2,1-2H3;1H
InChIKeyGWZLYKJNGOVRBJ-UHFFFAOYSA-N
XLogP3.32
TPSA52.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.73
LogP ≤ 53.32
H-Bond Donors ≤ 51
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 4-(3-amino-1,5-dichloropentan-3-yl)-1,5-dimethyl-2-phenylpyrazol-3-one;hydrochloride?
The IUPAC name of 4-(3-amino-1,5-dichloropentan-3-yl)-1,5-dimethyl-2-phenylpyrazol-3-one;hydrochloride (CID 21127156) is 4-(3-amino-1,5-dichloropentan-3-yl)-1,5-dimethyl-2-phenylpyrazol-3-one;hydrochloride.
What is the SMILES notation for 4-(3-amino-1,5-dichloropentan-3-yl)-1,5-dimethyl-2-phenylpyrazol-3-one;hydrochloride?
The canonical SMILES for 4-(3-amino-1,5-dichloropentan-3-yl)-1,5-dimethyl-2-phenylpyrazol-3-one;hydrochloride is Cc1c(C(N)(CCCl)CCCl)c(=O)n(-c2ccccc2)n1C.Cl.
What is the InChIKey of 4-(3-amino-1,5-dichloropentan-3-yl)-1,5-dimethyl-2-phenylpyrazol-3-one;hydrochloride?
The InChIKey is GWZLYKJNGOVRBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Cl2N3O.ClH/c1-12-14(16(19,8-10-17)9-11-18)15(22)21(20(12)2)13-6-4-3-5-7-13;/h3-7H,8-11,19H2,1-2H3;1H.
What are the key properties of 4-(3-amino-1,5-dichloropentan-3-yl)-1,5-dimethyl-2-phenylpyrazol-3-one;hydrochloride?
4-(3-amino-1,5-dichloropentan-3-yl)-1,5-dimethyl-2-phenylpyrazol-3-one;hydrochloride has a molecular weight of 378.73 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-amino-1,5-dichloropentan-3-yl)-1,5-dimethyl-2-phenylpyrazol-3-one;hydrochloride is sourced from PubChem (CID 21127156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).