3-(5-chloro-2-methoxyphenyl)-1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]pyrazole

C16H18ClF2N3O — CID 141405349

IUPAC3-(5-chloro-2-methoxyphenyl)-1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]pyrazole
SMILESCOc1ccc(Cl)cc1-c1ccn(CCN2CCC(F)(F)C2)n1
InChIInChI=1S/C16H18ClF2N3O/c1-23-15-3-2-12(17)10-13(15)14-4-6-22(20-14)9-8-21-7-5-16(18,19)11-21/h2-4,6,10H,5,7-9,11H2,1H3
InChIKeyQTXCBFLESCBUFR-UHFFFAOYSA-N
MW341.79 g/mol
LogP3.55
Rot. Bonds5

About 3-(5-chloro-2-methoxyphenyl)-1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]pyrazole

3-(5-chloro-2-methoxyphenyl)-1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]pyrazole (PubChem CID 141405349) has the molecular formula C16H18ClF2N3O and a molecular weight of 341.79 g/mol. Its IUPAC name is 3-(5-chloro-2-methoxyphenyl)-1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]pyrazole.

Molecular Properties

Compound Name3-(5-chloro-2-methoxyphenyl)-1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]pyrazole
PubChem CID141405349
Molecular FormulaC16H18ClF2N3O
Molecular Weight341.79 g/mol
Exact Mass341.11
IUPAC Name3-(5-chloro-2-methoxyphenyl)-1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]pyrazole
SMILESCOc1ccc(Cl)cc1-c1ccn(CCN2CCC(F)(F)C2)n1
InChIInChI=1S/C16H18ClF2N3O/c1-23-15-3-2-12(17)10-13(15)14-4-6-22(20-14)9-8-21-7-5-16(18,19)11-21/h2-4,6,10H,5,7-9,11H2,1H3
InChIKeyQTXCBFLESCBUFR-UHFFFAOYSA-N
XLogP3.55
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.79
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[4-[4-Chloro-3-(difluoromethoxy)phenyl]pyrazol-1-yl]methyl]-1-methylpyrazole
CID 118864285
US10155727, Example 5
CID 118864176
US10155727, Example 3
CID 118864190
US10155727, Example 8
CID 118864364
US10155727, Example 12
CID 118864386
1-[(5-Chloro-2-methoxyphenyl)methyl]-4-(4-methoxyphenyl)triazole
CID 172466173
1-[(5-Chloro-2-propoxyphenyl)methyl]-4-phenyltriazole
CID 172468403
US10155727, Example 11
CID 118864416
US10155727, Example 23
CID 118864260
US10155727, Example 21
CID 118864275
US10155727, Example 22
CID 118864288
(5-chloro-2-methoxybenzyl)[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]ethylamine
CID 46999917

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-methoxyphenyl)-1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]pyrazole?
The IUPAC name of 3-(5-chloro-2-methoxyphenyl)-1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]pyrazole (CID 141405349) is 3-(5-chloro-2-methoxyphenyl)-1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]pyrazole.
What is the SMILES notation for 3-(5-chloro-2-methoxyphenyl)-1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]pyrazole?
The canonical SMILES for 3-(5-chloro-2-methoxyphenyl)-1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]pyrazole is COc1ccc(Cl)cc1-c1ccn(CCN2CCC(F)(F)C2)n1.
What is the InChIKey of 3-(5-chloro-2-methoxyphenyl)-1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]pyrazole?
The InChIKey is QTXCBFLESCBUFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClF2N3O/c1-23-15-3-2-12(17)10-13(15)14-4-6-22(20-14)9-8-21-7-5-16(18,19)11-21/h2-4,6,10H,5,7-9,11H2,1H3.
What are the key properties of 3-(5-chloro-2-methoxyphenyl)-1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]pyrazole?
3-(5-chloro-2-methoxyphenyl)-1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]pyrazole has a molecular weight of 341.79 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-methoxyphenyl)-1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]pyrazole is sourced from PubChem (CID 141405349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).