4-chloro-1-[2-(2-fluoro-4-pyrrolidin-1-ylphenoxy)ethyl]pyrazole

C15H17ClFN3O — CID 168515204

IUPAC4-chloro-1-[2-(2-fluoro-4-pyrrolidin-1-ylphenoxy)ethyl]pyrazole
SMILESFc1cc(N2CCCC2)ccc1OCCn1cc(Cl)cn1
InChIInChI=1S/C15H17ClFN3O/c16-12-10-18-20(11-12)7-8-21-15-4-3-13(9-14(15)17)19-5-1-2-6-19/h3-4,9-11H,1-2,5-8H2
InChIKeyNULURJLGPSVDPY-UHFFFAOYSA-N
MW309.77 g/mol
LogP3.35
Rot. Bonds5

About 4-chloro-1-[2-(2-fluoro-4-pyrrolidin-1-ylphenoxy)ethyl]pyrazole

4-chloro-1-[2-(2-fluoro-4-pyrrolidin-1-ylphenoxy)ethyl]pyrazole (PubChem CID 168515204) has the molecular formula C15H17ClFN3O and a molecular weight of 309.77 g/mol. Its IUPAC name is 4-chloro-1-[2-(2-fluoro-4-pyrrolidin-1-ylphenoxy)ethyl]pyrazole.

Molecular Properties

Compound Name4-chloro-1-[2-(2-fluoro-4-pyrrolidin-1-ylphenoxy)ethyl]pyrazole
PubChem CID168515204
Molecular FormulaC15H17ClFN3O
Molecular Weight309.77 g/mol
Exact Mass309.10
IUPAC Name4-chloro-1-[2-(2-fluoro-4-pyrrolidin-1-ylphenoxy)ethyl]pyrazole
SMILESFc1cc(N2CCCC2)ccc1OCCn1cc(Cl)cn1
InChIInChI=1S/C15H17ClFN3O/c16-12-10-18-20(11-12)7-8-21-15-4-3-13(9-14(15)17)19-5-1-2-6-19/h3-4,9-11H,1-2,5-8H2
InChIKeyNULURJLGPSVDPY-UHFFFAOYSA-N
XLogP3.35
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.77
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

4-chloro-1-[2-(2-pyrrolidin-1-ylphenoxy)ethyl]pyrazole
CID 168514051
[4-[2-(4-chloropyrazol-1-yl)ethoxy]-3-fluorophenyl]thiourea
CID 169359371
1-[3-fluoro-4-(3-methoxypropoxy)phenyl]pyrrolidine
CID 168514292
1-[2-(2-bromophenoxy)ethyl]-4-chloropyrazole
CID 169336743
4-chloro-1-[2-(3-chlorophenoxy)ethyl]pyrazole
CID 52731677
[(3S)-1-[2-(4-chloropyrazol-1-yl)ethyl]piperidin-3-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 95527939
1-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine
CID 66694962
2-[3-(4-chloropyrazol-1-yl)propoxy]aniline
CID 54909442
3-[[4-(4-chloropyrazol-1-yl)-2-fluorophenoxy]methyl]oxan-4-amine;hydrochloride
CID 70819423
2-[3-(4-chloropyrazol-1-yl)propoxy]benzoic acid
CID 55179546
N-[[4-[2-(4-chloropyrazol-1-yl)ethoxy]phenyl]methyl]propan-2-amine
CID 62440381
[4-(azocan-1-yl)-2-fluorophenyl]methanamine
CID 115366666

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-[2-(2-fluoro-4-pyrrolidin-1-ylphenoxy)ethyl]pyrazole?
The IUPAC name of 4-chloro-1-[2-(2-fluoro-4-pyrrolidin-1-ylphenoxy)ethyl]pyrazole (CID 168515204) is 4-chloro-1-[2-(2-fluoro-4-pyrrolidin-1-ylphenoxy)ethyl]pyrazole.
What is the SMILES notation for 4-chloro-1-[2-(2-fluoro-4-pyrrolidin-1-ylphenoxy)ethyl]pyrazole?
The canonical SMILES for 4-chloro-1-[2-(2-fluoro-4-pyrrolidin-1-ylphenoxy)ethyl]pyrazole is Fc1cc(N2CCCC2)ccc1OCCn1cc(Cl)cn1.
What is the InChIKey of 4-chloro-1-[2-(2-fluoro-4-pyrrolidin-1-ylphenoxy)ethyl]pyrazole?
The InChIKey is NULURJLGPSVDPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClFN3O/c16-12-10-18-20(11-12)7-8-21-15-4-3-13(9-14(15)17)19-5-1-2-6-19/h3-4,9-11H,1-2,5-8H2.
What are the key properties of 4-chloro-1-[2-(2-fluoro-4-pyrrolidin-1-ylphenoxy)ethyl]pyrazole?
4-chloro-1-[2-(2-fluoro-4-pyrrolidin-1-ylphenoxy)ethyl]pyrazole has a molecular weight of 309.77 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-[2-(2-fluoro-4-pyrrolidin-1-ylphenoxy)ethyl]pyrazole is sourced from PubChem (CID 168515204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).