dimethyl 3-[4-[(6-chloropyridine-2-carbonyl)amino]pyrazol-1-yl]pentanedioate

C16H17ClN4O5 — CID 3754878

IUPACdimethyl 3-[4-[(6-chloropyridine-2-carbonyl)amino]pyrazol-1-yl]pentanedioate
SMILESCOC(=O)CC(CC(=O)OC)n1cc(NC(=O)c2cccc(Cl)n2)cn1
InChIInChI=1S/C16H17ClN4O5/c1-25-14(22)6-11(7-15(23)26-2)21-9-10(8-18-21)19-16(24)12-4-3-5-13(17)20-12/h3-5,8-9,11H,6-7H2,1-2H3,(H,19,24)
InChIKeyZUCVTMJDRZSDBE-UHFFFAOYSA-N
MW380.79 g/mol
LogP1.85
Rot. Bonds7

About dimethyl 3-[4-[(6-chloropyridine-2-carbonyl)amino]pyrazol-1-yl]pentanedioate

dimethyl 3-[4-[(6-chloropyridine-2-carbonyl)amino]pyrazol-1-yl]pentanedioate (PubChem CID 3754878) has the molecular formula C16H17ClN4O5 and a molecular weight of 380.79 g/mol. Its IUPAC name is dimethyl 3-[4-[(6-chloropyridine-2-carbonyl)amino]pyrazol-1-yl]pentanedioate.

Molecular Properties

Compound Namedimethyl 3-[4-[(6-chloropyridine-2-carbonyl)amino]pyrazol-1-yl]pentanedioate
PubChem CID3754878
Molecular FormulaC16H17ClN4O5
Molecular Weight380.79 g/mol
Exact Mass380.09
IUPAC Namedimethyl 3-[4-[(6-chloropyridine-2-carbonyl)amino]pyrazol-1-yl]pentanedioate
SMILESCOC(=O)CC(CC(=O)OC)n1cc(NC(=O)c2cccc(Cl)n2)cn1
InChIInChI=1S/C16H17ClN4O5/c1-25-14(22)6-11(7-15(23)26-2)21-9-10(8-18-21)19-16(24)12-4-3-5-13(17)20-12/h3-5,8-9,11H,6-7H2,1-2H3,(H,19,24)
InChIKeyZUCVTMJDRZSDBE-UHFFFAOYSA-N
XLogP1.85
TPSA112.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.79
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

dimethyl 3-[4-[(2-pyridin-4-yl-1,3-thiazole-4-carbonyl)amino]pyrazol-1-yl]pentanedioate
CID 3757459
6-chloro-N-[1-(4-cyanobutyl)pyrazol-4-yl]pyridine-2-carboxamide
CID 5006445
dimethyl 3-[4-[[2-(difluoromethylsulfanyl)benzoyl]amino]pyrazol-1-yl]pentanedioate
CID 3862990
dimethyl 3-[4-[[4-methoxy-3-(trifluoromethyl)benzoyl]amino]pyrazol-1-yl]pentanedioate
CID 3757458
dimethyl 3-[4-[(5-bromo-1H-indole-2-carbonyl)amino]pyrazol-1-yl]pentanedioate
CID 3868186
methyl 4-[(6-chloropyridine-2-carbonyl)amino]butanoate
CID 62233867
(2S)-2-[(6-chloropyridine-2-carbonyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107820235
dimethyl 3-[4-[[2-(furan-2-yl)-2-methoxyiminoacetyl]amino]pyrazol-1-yl]pentanedioate
CID 3754874
6-chloro-N-propan-2-ylpyridine-2-carboxamide
CID 24903389
6-chloro-N-(1-methyl-6-oxo-3-pyridinyl)pyridine-2-carboxamide
CID 62234899
6-chloro-N-(3-hydroxy-4-methoxyphenyl)pyridine-2-carboxamide
CID 62234559
methyl 2-[4-[(3-chloro-2-methylbenzoyl)amino]pyrazol-1-yl]acetate
CID 99843425

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[4-[(6-chloropyridine-2-carbonyl)amino]pyrazol-1-yl]pentanedioate?
The IUPAC name of dimethyl 3-[4-[(6-chloropyridine-2-carbonyl)amino]pyrazol-1-yl]pentanedioate (CID 3754878) is dimethyl 3-[4-[(6-chloropyridine-2-carbonyl)amino]pyrazol-1-yl]pentanedioate.
What is the SMILES notation for dimethyl 3-[4-[(6-chloropyridine-2-carbonyl)amino]pyrazol-1-yl]pentanedioate?
The canonical SMILES for dimethyl 3-[4-[(6-chloropyridine-2-carbonyl)amino]pyrazol-1-yl]pentanedioate is COC(=O)CC(CC(=O)OC)n1cc(NC(=O)c2cccc(Cl)n2)cn1.
What is the InChIKey of dimethyl 3-[4-[(6-chloropyridine-2-carbonyl)amino]pyrazol-1-yl]pentanedioate?
The InChIKey is ZUCVTMJDRZSDBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4O5/c1-25-14(22)6-11(7-15(23)26-2)21-9-10(8-18-21)19-16(24)12-4-3-5-13(17)20-12/h3-5,8-9,11H,6-7H2,1-2H3,(H,19,24).
What are the key properties of dimethyl 3-[4-[(6-chloropyridine-2-carbonyl)amino]pyrazol-1-yl]pentanedioate?
dimethyl 3-[4-[(6-chloropyridine-2-carbonyl)amino]pyrazol-1-yl]pentanedioate has a molecular weight of 380.79 g/mol, XLogP of 1.85, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[4-[(6-chloropyridine-2-carbonyl)amino]pyrazol-1-yl]pentanedioate is sourced from PubChem (CID 3754878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).