3-pyrrolidin-1-ylpropyl 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate

C18H23ClN4O2 — CID 99799848

IUPAC3-pyrrolidin-1-ylpropyl 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
SMILESCc1cc(C)n(-c2ccc(Cl)c(C(=O)OCCCN3CCCC3)n2)n1
InChIInChI=1S/C18H23ClN4O2/c1-13-12-14(2)23(21-13)16-7-6-15(19)17(20-16)18(24)25-11-5-10-22-8-3-4-9-22/h6-7,12H,3-5,8-11H2,1-2H3
InChIKeyDWGMGRVUTCHOAE-UHFFFAOYSA-N
MW362.86 g/mol
LogP3.18
Rot. Bonds6

About 3-pyrrolidin-1-ylpropyl 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate

3-pyrrolidin-1-ylpropyl 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate (PubChem CID 99799848) has the molecular formula C18H23ClN4O2 and a molecular weight of 362.86 g/mol. Its IUPAC name is 3-pyrrolidin-1-ylpropyl 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate.

Molecular Properties

Compound Name3-pyrrolidin-1-ylpropyl 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
PubChem CID99799848
Molecular FormulaC18H23ClN4O2
Molecular Weight362.86 g/mol
Exact Mass362.15
IUPAC Name3-pyrrolidin-1-ylpropyl 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
SMILESCc1cc(C)n(-c2ccc(Cl)c(C(=O)OCCCN3CCCC3)n2)n1
InChIInChI=1S/C18H23ClN4O2/c1-13-12-14(2)23(21-13)16-7-6-15(19)17(20-16)18(24)25-11-5-10-22-8-3-4-9-22/h6-7,12H,3-5,8-11H2,1-2H3
InChIKeyDWGMGRVUTCHOAE-UHFFFAOYSA-N
XLogP3.18
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.86
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3,3-dimethyl-2-oxobutyl) 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
CID 55305470
[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
CID 55305271
[2-(diethylamino)-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
CID 55305342
[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
CID 55469806
(3-methylphenyl)methyl 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
CID 55305390
[2-(4-chloroanilino)-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
CID 55305571
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
CID 55305356
(2,3-difluorophenyl)methyl 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
CID 55443612
[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
CID 55551681
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
CID 55305332
[2-(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
CID 2078660
(2-methoxycarbonylfuran-3-yl)methyl 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
CID 55458359

Frequently Asked Questions

What is the IUPAC name of 3-pyrrolidin-1-ylpropyl 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate?
The IUPAC name of 3-pyrrolidin-1-ylpropyl 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate (CID 99799848) is 3-pyrrolidin-1-ylpropyl 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate.
What is the SMILES notation for 3-pyrrolidin-1-ylpropyl 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate?
The canonical SMILES for 3-pyrrolidin-1-ylpropyl 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate is Cc1cc(C)n(-c2ccc(Cl)c(C(=O)OCCCN3CCCC3)n2)n1.
What is the InChIKey of 3-pyrrolidin-1-ylpropyl 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate?
The InChIKey is DWGMGRVUTCHOAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN4O2/c1-13-12-14(2)23(21-13)16-7-6-15(19)17(20-16)18(24)25-11-5-10-22-8-3-4-9-22/h6-7,12H,3-5,8-11H2,1-2H3.
What are the key properties of 3-pyrrolidin-1-ylpropyl 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate?
3-pyrrolidin-1-ylpropyl 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate has a molecular weight of 362.86 g/mol, XLogP of 3.18, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyrrolidin-1-ylpropyl 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate is sourced from PubChem (CID 99799848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).