pentyl 3-chloro-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxylate

C14H15Cl2N3O2 — CID 59549392

IUPACpentyl 3-chloro-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxylate
SMILESCCCCCOC(=O)c1cc(Cl)nn1-c1ncccc1Cl
InChIInChI=1S/C14H15Cl2N3O2/c1-2-3-4-8-21-14(20)11-9-12(16)18-19(11)13-10(15)6-5-7-17-13/h5-7,9H,2-4,8H2,1H3
InChIKeyFWIMTGKBZNMOKW-UHFFFAOYSA-N
MW328.20 g/mol
LogP3.92
Rot. Bonds6

About pentyl 3-chloro-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxylate

pentyl 3-chloro-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxylate (PubChem CID 59549392) has the molecular formula C14H15Cl2N3O2 and a molecular weight of 328.20 g/mol. Its IUPAC name is pentyl 3-chloro-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxylate.

Molecular Properties

Compound Namepentyl 3-chloro-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxylate
PubChem CID59549392
Molecular FormulaC14H15Cl2N3O2
Molecular Weight328.20 g/mol
Exact Mass327.05
IUPAC Namepentyl 3-chloro-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxylate
SMILESCCCCCOC(=O)c1cc(Cl)nn1-c1ncccc1Cl
InChIInChI=1S/C14H15Cl2N3O2/c1-2-3-4-8-21-14(20)11-9-12(16)18-19(11)13-10(15)6-5-7-17-13/h5-7,9H,2-4,8H2,1H3
InChIKeyFWIMTGKBZNMOKW-UHFFFAOYSA-N
XLogP3.92
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.20
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-(3-chloro-2-pyridinyl)-3-propylpyrazole-5-carboxylate
CID 70831964
(2,5-dioxopyrrolidin-1-yl) 3-chloro-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxylate
CID 175730871
3-(2-bromoethoxy)-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl chloride
CID 141357210
ethyl 3-bromo-1-(3-chloro-2-pyridinyl)-5-methylpyrazole-4-carboxylate
CID 155213094
butyl 2-chloropyridine-3-carboxylate
CID 11310412
1-(3-chloro-2-pyridinyl)-3-(hydroxymethyl)pyrazole-5-carboxylic acid
CID 58320703
2-(3-bromo-5-ethylpyrazol-1-yl)-3-chloropyridine
CID 143762317
heptyl 3,4-dichlorobenzoate
CID 122397829
heptyl 2,5-dichloropyridine-4-carboxylate
CID 114929183
nonyl 2-amino-3-chlorobenzoate
CID 115547766
1-[1-(3-chloro-2-pyridinyl)-5-methylpyrazol-3-yl]ethanone
CID 141002934
1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxylic acid
CID 21113385

Frequently Asked Questions

What is the IUPAC name of pentyl 3-chloro-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxylate?
The IUPAC name of pentyl 3-chloro-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxylate (CID 59549392) is pentyl 3-chloro-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxylate.
What is the SMILES notation for pentyl 3-chloro-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxylate?
The canonical SMILES for pentyl 3-chloro-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxylate is CCCCCOC(=O)c1cc(Cl)nn1-c1ncccc1Cl.
What is the InChIKey of pentyl 3-chloro-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxylate?
The InChIKey is FWIMTGKBZNMOKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl2N3O2/c1-2-3-4-8-21-14(20)11-9-12(16)18-19(11)13-10(15)6-5-7-17-13/h5-7,9H,2-4,8H2,1H3.
What are the key properties of pentyl 3-chloro-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxylate?
pentyl 3-chloro-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxylate has a molecular weight of 328.20 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 3-chloro-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxylate is sourced from PubChem (CID 59549392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).