2-chloroethyl 5-[2-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate

C19H19ClFN5O3 — CID 67471104

IUPAC2-chloroethyl 5-[2-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCOc1ncc(F)cc1C1CCCN1c1ccn2ncc(C(=O)OCCCl)c2n1
InChIInChI=1S/C19H19ClFN5O3/c1-28-18-13(9-12(21)10-22-18)15-3-2-6-25(15)16-4-7-26-17(24-16)14(11-23-26)19(27)29-8-5-20/h4,7,9-11,15H,2-3,5-6,8H2,1H3
InChIKeyMAELIXIKJIXJIV-UHFFFAOYSA-N
MW419.84 g/mol
LogP3.01
Rot. Bonds6

About 2-chloroethyl 5-[2-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate

2-chloroethyl 5-[2-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 67471104) has the molecular formula C19H19ClFN5O3 and a molecular weight of 419.84 g/mol. Its IUPAC name is 2-chloroethyl 5-[2-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Name2-chloroethyl 5-[2-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID67471104
Molecular FormulaC19H19ClFN5O3
Molecular Weight419.84 g/mol
Exact Mass419.12
IUPAC Name2-chloroethyl 5-[2-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCOc1ncc(F)cc1C1CCCN1c1ccn2ncc(C(=O)OCCCl)c2n1
InChIInChI=1S/C19H19ClFN5O3/c1-28-18-13(9-12(21)10-22-18)15-3-2-6-25(15)16-4-7-26-17(24-16)14(11-23-26)19(27)29-8-5-20/h4,7,9-11,15H,2-3,5-6,8H2,1H3
InChIKeyMAELIXIKJIXJIV-UHFFFAOYSA-N
XLogP3.01
TPSA81.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.84
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-[(2R)-2-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 86664565
ethyl 5-[2-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 121395070
N-(3-chloro-2-oxopropyl)-5-[(2R)-2-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 86691729
ethyl 5-[2-(2-chloro-5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 123667329
[5-[(2R)-2-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-(3-hydroxyazetidin-1-yl)methanone
CID 67500802
ethyl 5-[(2R)-2-(5-fluoro-2-methyl-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 86664567
5-[(2R)-2-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolidin-1-yl]-N-(3-hydroxypropyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 67471053
5-[2-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolidin-1-yl]-N-(1-fluoro-2-methylpropan-2-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 67500752
5-[2-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolidin-1-yl]-N-(2-methyl-1H-imidazol-5-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 67501484
methyl 5-[2-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 87411721
tert-butyl N-[3-[[5-[(2R)-2-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]propyl]carbamate
CID 66848072
5-[(2R)-2-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolidin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;methane
CID 158973617

Frequently Asked Questions

What is the IUPAC name of 2-chloroethyl 5-[2-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of 2-chloroethyl 5-[2-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 67471104) is 2-chloroethyl 5-[2-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for 2-chloroethyl 5-[2-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for 2-chloroethyl 5-[2-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is COc1ncc(F)cc1C1CCCN1c1ccn2ncc(C(=O)OCCCl)c2n1.
What is the InChIKey of 2-chloroethyl 5-[2-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is MAELIXIKJIXJIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClFN5O3/c1-28-18-13(9-12(21)10-22-18)15-3-2-6-25(15)16-4-7-26-17(24-16)14(11-23-26)19(27)29-8-5-20/h4,7,9-11,15H,2-3,5-6,8H2,1H3.
What are the key properties of 2-chloroethyl 5-[2-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
2-chloroethyl 5-[2-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 419.84 g/mol, XLogP of 3.01, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroethyl 5-[2-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 67471104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).