2-[(2S)-2-amino-3-methylpentanoyl]-N-(3,4-dichlorophenyl)pyrazolidine-1-carboxamide;hydrochloride

C16H23Cl3N4O2 — CID 45263172

IUPAC2-[(2S)-2-amino-3-methylpentanoyl]-N-(3,4-dichlorophenyl)pyrazolidine-1-carboxamide;hydrochloride
SMILESCCC(C)[C@H](N)C(=O)N1CCCN1C(=O)Nc1ccc(Cl)c(Cl)c1.Cl
InChIInChI=1S/C16H22Cl2N4O2.ClH/c1-3-10(2)14(19)15(23)21-7-4-8-22(21)16(24)20-11-5-6-12(17)13(18)9-11;/h5-6,9-10,14H,3-4,7-8,19H2,1-2H3,(H,20,24);1H/t10?,14-;/m0./s1
InChIKeyXHYLHZDBNYPMEP-LSWXMUKNSA-N
MW409.75 g/mol
LogP3.77
Rot. Bonds4

About 2-[(2S)-2-amino-3-methylpentanoyl]-N-(3,4-dichlorophenyl)pyrazolidine-1-carboxamide;hydrochloride

2-[(2S)-2-amino-3-methylpentanoyl]-N-(3,4-dichlorophenyl)pyrazolidine-1-carboxamide;hydrochloride (PubChem CID 45263172) has the molecular formula C16H23Cl3N4O2 and a molecular weight of 409.75 g/mol. Its IUPAC name is 2-[(2S)-2-amino-3-methylpentanoyl]-N-(3,4-dichlorophenyl)pyrazolidine-1-carboxamide;hydrochloride.

Molecular Properties

Compound Name2-[(2S)-2-amino-3-methylpentanoyl]-N-(3,4-dichlorophenyl)pyrazolidine-1-carboxamide;hydrochloride
PubChem CID45263172
Molecular FormulaC16H23Cl3N4O2
Molecular Weight409.75 g/mol
Exact Mass408.09
IUPAC Name2-[(2S)-2-amino-3-methylpentanoyl]-N-(3,4-dichlorophenyl)pyrazolidine-1-carboxamide;hydrochloride
SMILESCCC(C)[C@H](N)C(=O)N1CCCN1C(=O)Nc1ccc(Cl)c(Cl)c1.Cl
InChIInChI=1S/C16H22Cl2N4O2.ClH/c1-3-10(2)14(19)15(23)21-7-4-8-22(21)16(24)20-11-5-6-12(17)13(18)9-11;/h5-6,9-10,14H,3-4,7-8,19H2,1-2H3,(H,20,24);1H/t10?,14-;/m0./s1
InChIKeyXHYLHZDBNYPMEP-LSWXMUKNSA-N
XLogP3.77
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.75
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-amino-3-methylpentanoyl)-N-pyridin-4-ylpyrazolidine-1-carboxamide
CID 72820761
2-(2-amino-3-methylpentanoyl)-N-pyrimidin-4-ylpyrazolidine-1-carboxamide;hydrochloride
CID 72797409
2-(2-amino-3-methylpentanoyl)-N-(5-tert-butyl-1,2-oxazol-3-yl)pyrazolidine-1-carboxamide;hydrochloride
CID 142676073
2-(2-amino-3-methylpentanoyl)-N-(5-ethoxy-1,2-oxazol-3-yl)pyrazolidine-1-carboxamide
CID 85428889
[(2R,3R)-1-[4-[(3,4-dichlorophenyl)carbamoyl]piperazin-1-yl]-3-methyl-1-oxopentan-2-yl]azanium
CID 6961768
2-[(2S,3S)-2-amino-3-methylpentanoyl]-N-(5-nitro-2-pyridinyl)pyrazolidine-1-carboxamide;hydrochloride
CID 11269198
2-amino-N-[3-chloro-4-(piperidine-1-carbonyl)phenyl]-3-methylpentanamide
CID 119776940
4-[[(2S)-2-amino-3-methylpentanoyl]amino]-2-chlorobenzoic acid
CID 61399074
N-(3,4-dichlorophenyl)-4-ethylpiperazine-1-carboxamide
CID 1249136
2-amino-N-(3-chloro-4-methoxyphenyl)-3-methylpentanamide
CID 24707805
(2S)-2-amino-N-(3,4-dichlorophenyl)propanamide
CID 22690595
2-amino-N-[(3,4-dichlorophenyl)methyl]-3-methylpentanamide
CID 69170793

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-amino-3-methylpentanoyl]-N-(3,4-dichlorophenyl)pyrazolidine-1-carboxamide;hydrochloride?
The IUPAC name of 2-[(2S)-2-amino-3-methylpentanoyl]-N-(3,4-dichlorophenyl)pyrazolidine-1-carboxamide;hydrochloride (CID 45263172) is 2-[(2S)-2-amino-3-methylpentanoyl]-N-(3,4-dichlorophenyl)pyrazolidine-1-carboxamide;hydrochloride.
What is the SMILES notation for 2-[(2S)-2-amino-3-methylpentanoyl]-N-(3,4-dichlorophenyl)pyrazolidine-1-carboxamide;hydrochloride?
The canonical SMILES for 2-[(2S)-2-amino-3-methylpentanoyl]-N-(3,4-dichlorophenyl)pyrazolidine-1-carboxamide;hydrochloride is CCC(C)[C@H](N)C(=O)N1CCCN1C(=O)Nc1ccc(Cl)c(Cl)c1.Cl.
What is the InChIKey of 2-[(2S)-2-amino-3-methylpentanoyl]-N-(3,4-dichlorophenyl)pyrazolidine-1-carboxamide;hydrochloride?
The InChIKey is XHYLHZDBNYPMEP-LSWXMUKNSA-N. The full InChI is InChI=1S/C16H22Cl2N4O2.ClH/c1-3-10(2)14(19)15(23)21-7-4-8-22(21)16(24)20-11-5-6-12(17)13(18)9-11;/h5-6,9-10,14H,3-4,7-8,19H2,1-2H3,(H,20,24);1H/t10?,14-;/m0./s1.
What are the key properties of 2-[(2S)-2-amino-3-methylpentanoyl]-N-(3,4-dichlorophenyl)pyrazolidine-1-carboxamide;hydrochloride?
2-[(2S)-2-amino-3-methylpentanoyl]-N-(3,4-dichlorophenyl)pyrazolidine-1-carboxamide;hydrochloride has a molecular weight of 409.75 g/mol, XLogP of 3.77, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-amino-3-methylpentanoyl]-N-(3,4-dichlorophenyl)pyrazolidine-1-carboxamide;hydrochloride is sourced from PubChem (CID 45263172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).