3-(difluoromethyl)-1-methyl-4-[[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]methyl]pyrazole

C17H21F2N3S — CID 86796784

IUPAC3-(difluoromethyl)-1-methyl-4-[[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]methyl]pyrazole
SMILESCn1cc(CN2CCC(CSc3ccccc3)C2)c(C(F)F)n1
InChIInChI=1S/C17H21F2N3S/c1-21-10-14(16(20-21)17(18)19)11-22-8-7-13(9-22)12-23-15-5-3-2-4-6-15/h2-6,10,13,17H,7-9,11-12H2,1H3
InChIKeyIIAATOBMKDOMPA-UHFFFAOYSA-N
MW337.44 g/mol
LogP3.97
Rot. Bonds6

About 3-(difluoromethyl)-1-methyl-4-[[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]methyl]pyrazole

3-(difluoromethyl)-1-methyl-4-[[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]methyl]pyrazole (PubChem CID 86796784) has the molecular formula C17H21F2N3S and a molecular weight of 337.44 g/mol. Its IUPAC name is 3-(difluoromethyl)-1-methyl-4-[[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]methyl]pyrazole.

Molecular Properties

Compound Name3-(difluoromethyl)-1-methyl-4-[[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]methyl]pyrazole
PubChem CID86796784
Molecular FormulaC17H21F2N3S
Molecular Weight337.44 g/mol
Exact Mass337.14
IUPAC Name3-(difluoromethyl)-1-methyl-4-[[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]methyl]pyrazole
SMILESCn1cc(CN2CCC(CSc3ccccc3)C2)c(C(F)F)n1
InChIInChI=1S/C17H21F2N3S/c1-21-10-14(16(20-21)17(18)19)11-22-8-7-13(9-22)12-23-15-5-3-2-4-6-15/h2-6,10,13,17H,7-9,11-12H2,1H3
InChIKeyIIAATOBMKDOMPA-UHFFFAOYSA-N
XLogP3.97
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-1-methyl-4-[[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]methyl]pyrazole?
The IUPAC name of 3-(difluoromethyl)-1-methyl-4-[[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]methyl]pyrazole (CID 86796784) is 3-(difluoromethyl)-1-methyl-4-[[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]methyl]pyrazole.
What is the SMILES notation for 3-(difluoromethyl)-1-methyl-4-[[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]methyl]pyrazole?
The canonical SMILES for 3-(difluoromethyl)-1-methyl-4-[[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]methyl]pyrazole is Cn1cc(CN2CCC(CSc3ccccc3)C2)c(C(F)F)n1.
What is the InChIKey of 3-(difluoromethyl)-1-methyl-4-[[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]methyl]pyrazole?
The InChIKey is IIAATOBMKDOMPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2N3S/c1-21-10-14(16(20-21)17(18)19)11-22-8-7-13(9-22)12-23-15-5-3-2-4-6-15/h2-6,10,13,17H,7-9,11-12H2,1H3.
What are the key properties of 3-(difluoromethyl)-1-methyl-4-[[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]methyl]pyrazole?
3-(difluoromethyl)-1-methyl-4-[[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]methyl]pyrazole has a molecular weight of 337.44 g/mol, XLogP of 3.97, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-1-methyl-4-[[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]methyl]pyrazole is sourced from PubChem (CID 86796784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).