3-[5-[2-[1-(2-chloroethyl)pyrrolidin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidin-3-yl]phenol

C20H23ClN4O — CID 161284649

IUPAC3-[5-[2-[1-(2-chloroethyl)pyrrolidin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidin-3-yl]phenol
SMILESOc1cccc(-c2cnn3ccc(CCC4CCCN4CCCl)nc23)c1
InChIInChI=1S/C20H23ClN4O/c21-9-12-24-10-2-4-17(24)7-6-16-8-11-25-20(23-16)19(14-22-25)15-3-1-5-18(26)13-15/h1,3,5,8,11,13-14,17,26H,2,4,6-7,9-10,12H2
InChIKeyVFNZQCJFJYWSOI-UHFFFAOYSA-N
MW370.88 g/mol
LogP3.74
Rot. Bonds6

About 3-[5-[2-[1-(2-chloroethyl)pyrrolidin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidin-3-yl]phenol

3-[5-[2-[1-(2-chloroethyl)pyrrolidin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidin-3-yl]phenol (PubChem CID 161284649) has the molecular formula C20H23ClN4O and a molecular weight of 370.88 g/mol. Its IUPAC name is 3-[5-[2-[1-(2-chloroethyl)pyrrolidin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidin-3-yl]phenol.

Molecular Properties

Compound Name3-[5-[2-[1-(2-chloroethyl)pyrrolidin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidin-3-yl]phenol
PubChem CID161284649
Molecular FormulaC20H23ClN4O
Molecular Weight370.88 g/mol
Exact Mass370.16
IUPAC Name3-[5-[2-[1-(2-chloroethyl)pyrrolidin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidin-3-yl]phenol
SMILESOc1cccc(-c2cnn3ccc(CCC4CCCN4CCCl)nc23)c1
InChIInChI=1S/C20H23ClN4O/c21-9-12-24-10-2-4-17(24)7-6-16-8-11-25-20(23-16)19(14-22-25)15-3-1-5-18(26)13-15/h1,3,5,8,11,13-14,17,26H,2,4,6-7,9-10,12H2
InChIKeyVFNZQCJFJYWSOI-UHFFFAOYSA-N
XLogP3.74
TPSA53.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.88
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[5-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]phenol
CID 118975221
[[3-(3-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-methylboranyl]formonitrile;2-(2-methylpyrrolidin-1-yl)ethanol
CID 145043711
3-[5-[3-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]propyl]pyrazolo[1,5-a]pyrimidin-3-yl]-4-fluorophenol
CID 140807619
3-[[3-[3-(hydroxymethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenol
CID 143598112
(14S)-16-methyl-7-oxa-10,16,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaene
CID 138605103
4-fluoro-3-[5-[(E)-3-[(2S)-2-(2,3,3-trimethylbutan-2-yloxymethyl)pyrrolidin-1-yl]prop-1-enyl]pyrazolo[1,5-a]pyrimidin-3-yl]phenol
CID 130354111
3-[2-(1-methylpyrrolidin-2-yl)ethyl]phenol
CID 84673587
3-[5-(3-aminopropyl)-1-methylpyrazol-4-yl]phenol
CID 105423466
4-[[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexan-1-ol
CID 66598126
1-(2-chloroethyl)-2-(chloromethyl)pyrrolidine;hydrochloride
CID 21144551
3-(5-chloro-1-methylpyrazol-4-yl)phenol
CID 84676422
4-[[(2S)-2-[2-(3-hydroxyphenyl)ethyl]piperidin-1-yl]methyl]-1-methylpyrrole-2-carbonitrile
CID 95706816

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-[1-(2-chloroethyl)pyrrolidin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidin-3-yl]phenol?
The IUPAC name of 3-[5-[2-[1-(2-chloroethyl)pyrrolidin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidin-3-yl]phenol (CID 161284649) is 3-[5-[2-[1-(2-chloroethyl)pyrrolidin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidin-3-yl]phenol.
What is the SMILES notation for 3-[5-[2-[1-(2-chloroethyl)pyrrolidin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidin-3-yl]phenol?
The canonical SMILES for 3-[5-[2-[1-(2-chloroethyl)pyrrolidin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidin-3-yl]phenol is Oc1cccc(-c2cnn3ccc(CCC4CCCN4CCCl)nc23)c1.
What is the InChIKey of 3-[5-[2-[1-(2-chloroethyl)pyrrolidin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidin-3-yl]phenol?
The InChIKey is VFNZQCJFJYWSOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4O/c21-9-12-24-10-2-4-17(24)7-6-16-8-11-25-20(23-16)19(14-22-25)15-3-1-5-18(26)13-15/h1,3,5,8,11,13-14,17,26H,2,4,6-7,9-10,12H2.
What are the key properties of 3-[5-[2-[1-(2-chloroethyl)pyrrolidin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidin-3-yl]phenol?
3-[5-[2-[1-(2-chloroethyl)pyrrolidin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidin-3-yl]phenol has a molecular weight of 370.88 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-[1-(2-chloroethyl)pyrrolidin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidin-3-yl]phenol is sourced from PubChem (CID 161284649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).