1,3,5-trimethyl-4-[(2S)-1-[2-[(R)-phenylsulfinyl]ethyl]pyrrolidin-2-yl]pyrazole

C18H25N3OS — CID 95750800

IUPAC1,3,5-trimethyl-4-[(2S)-1-[2-[(R)-phenylsulfinyl]ethyl]pyrrolidin-2-yl]pyrazole
SMILESCc1nn(C)c(C)c1[C@@H]1CCCN1CC[S@@](=O)c1ccccc1
InChIInChI=1S/C18H25N3OS/c1-14-18(15(2)20(3)19-14)17-10-7-11-21(17)12-13-23(22)16-8-5-4-6-9-16/h4-6,8-9,17H,7,10-13H2,1-3H3/t17-,23+/m0/s1
InChIKeyQXDXQVSBQNUCRS-GAJHUEQPSA-N
MW331.48 g/mol
LogP2.98
Rot. Bonds5

About 1,3,5-trimethyl-4-[(2S)-1-[2-[(R)-phenylsulfinyl]ethyl]pyrrolidin-2-yl]pyrazole

1,3,5-trimethyl-4-[(2S)-1-[2-[(R)-phenylsulfinyl]ethyl]pyrrolidin-2-yl]pyrazole (PubChem CID 95750800) has the molecular formula C18H25N3OS and a molecular weight of 331.48 g/mol. Its IUPAC name is 1,3,5-trimethyl-4-[(2S)-1-[2-[(R)-phenylsulfinyl]ethyl]pyrrolidin-2-yl]pyrazole.

Molecular Properties

Compound Name1,3,5-trimethyl-4-[(2S)-1-[2-[(R)-phenylsulfinyl]ethyl]pyrrolidin-2-yl]pyrazole
PubChem CID95750800
Molecular FormulaC18H25N3OS
Molecular Weight331.48 g/mol
Exact Mass331.17
IUPAC Name1,3,5-trimethyl-4-[(2S)-1-[2-[(R)-phenylsulfinyl]ethyl]pyrrolidin-2-yl]pyrazole
SMILESCc1nn(C)c(C)c1[C@@H]1CCCN1CC[S@@](=O)c1ccccc1
InChIInChI=1S/C18H25N3OS/c1-14-18(15(2)20(3)19-14)17-10-7-11-21(17)12-13-23(22)16-8-5-4-6-9-16/h4-6,8-9,17H,7,10-13H2,1-3H3/t17-,23+/m0/s1
InChIKeyQXDXQVSBQNUCRS-GAJHUEQPSA-N
XLogP2.98
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.48
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,3,5-trimethyl-4-[(2S)-1-[2-[(R)-phenylsulfinyl]ethyl]pyrrolidin-2-yl]pyrazole?
The IUPAC name of 1,3,5-trimethyl-4-[(2S)-1-[2-[(R)-phenylsulfinyl]ethyl]pyrrolidin-2-yl]pyrazole (CID 95750800) is 1,3,5-trimethyl-4-[(2S)-1-[2-[(R)-phenylsulfinyl]ethyl]pyrrolidin-2-yl]pyrazole.
What is the SMILES notation for 1,3,5-trimethyl-4-[(2S)-1-[2-[(R)-phenylsulfinyl]ethyl]pyrrolidin-2-yl]pyrazole?
The canonical SMILES for 1,3,5-trimethyl-4-[(2S)-1-[2-[(R)-phenylsulfinyl]ethyl]pyrrolidin-2-yl]pyrazole is Cc1nn(C)c(C)c1[C@@H]1CCCN1CC[S@@](=O)c1ccccc1.
What is the InChIKey of 1,3,5-trimethyl-4-[(2S)-1-[2-[(R)-phenylsulfinyl]ethyl]pyrrolidin-2-yl]pyrazole?
The InChIKey is QXDXQVSBQNUCRS-GAJHUEQPSA-N. The full InChI is InChI=1S/C18H25N3OS/c1-14-18(15(2)20(3)19-14)17-10-7-11-21(17)12-13-23(22)16-8-5-4-6-9-16/h4-6,8-9,17H,7,10-13H2,1-3H3/t17-,23+/m0/s1.
What are the key properties of 1,3,5-trimethyl-4-[(2S)-1-[2-[(R)-phenylsulfinyl]ethyl]pyrrolidin-2-yl]pyrazole?
1,3,5-trimethyl-4-[(2S)-1-[2-[(R)-phenylsulfinyl]ethyl]pyrrolidin-2-yl]pyrazole has a molecular weight of 331.48 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-trimethyl-4-[(2S)-1-[2-[(R)-phenylsulfinyl]ethyl]pyrrolidin-2-yl]pyrazole is sourced from PubChem (CID 95750800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).