4-[(3R,4S)-1-(1-ethylpyrazol-4-yl)sulfonyl-4-(methoxymethyl)pyrrolidin-3-yl]pyridine

C16H22N4O3S — CID 110202702

IUPAC4-[(3R,4S)-1-(1-ethylpyrazol-4-yl)sulfonyl-4-(methoxymethyl)pyrrolidin-3-yl]pyridine
SMILESCCn1cc(S(=O)(=O)N2C[C@@H](COC)[C@H](c3ccncc3)C2)cn1
InChIInChI=1S/C16H22N4O3S/c1-3-19-10-15(8-18-19)24(21,22)20-9-14(12-23-2)16(11-20)13-4-6-17-7-5-13/h4-8,10,14,16H,3,9,11-12H2,1-2H3/t14-,16-/m0/s1
InChIKeyYIWJDENQFJGPJA-HOCLYGCPSA-N
MW350.44 g/mol
LogP1.35
Rot. Bonds6

About 4-[(3R,4S)-1-(1-ethylpyrazol-4-yl)sulfonyl-4-(methoxymethyl)pyrrolidin-3-yl]pyridine

4-[(3R,4S)-1-(1-ethylpyrazol-4-yl)sulfonyl-4-(methoxymethyl)pyrrolidin-3-yl]pyridine (PubChem CID 110202702) has the molecular formula C16H22N4O3S and a molecular weight of 350.44 g/mol. Its IUPAC name is 4-[(3R,4S)-1-(1-ethylpyrazol-4-yl)sulfonyl-4-(methoxymethyl)pyrrolidin-3-yl]pyridine.

Molecular Properties

Compound Name4-[(3R,4S)-1-(1-ethylpyrazol-4-yl)sulfonyl-4-(methoxymethyl)pyrrolidin-3-yl]pyridine
PubChem CID110202702
Molecular FormulaC16H22N4O3S
Molecular Weight350.44 g/mol
Exact Mass350.14
IUPAC Name4-[(3R,4S)-1-(1-ethylpyrazol-4-yl)sulfonyl-4-(methoxymethyl)pyrrolidin-3-yl]pyridine
SMILESCCn1cc(S(=O)(=O)N2C[C@@H](COC)[C@H](c3ccncc3)C2)cn1
InChIInChI=1S/C16H22N4O3S/c1-3-19-10-15(8-18-19)24(21,22)20-9-14(12-23-2)16(11-20)13-4-6-17-7-5-13/h4-8,10,14,16H,3,9,11-12H2,1-2H3/t14-,16-/m0/s1
InChIKeyYIWJDENQFJGPJA-HOCLYGCPSA-N
XLogP1.35
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R,4S)-1-(1-ethylpyrazol-4-yl)sulfonyl-4-(methoxymethyl)pyrrolidin-3-yl]pyridine?
The IUPAC name of 4-[(3R,4S)-1-(1-ethylpyrazol-4-yl)sulfonyl-4-(methoxymethyl)pyrrolidin-3-yl]pyridine (CID 110202702) is 4-[(3R,4S)-1-(1-ethylpyrazol-4-yl)sulfonyl-4-(methoxymethyl)pyrrolidin-3-yl]pyridine.
What is the SMILES notation for 4-[(3R,4S)-1-(1-ethylpyrazol-4-yl)sulfonyl-4-(methoxymethyl)pyrrolidin-3-yl]pyridine?
The canonical SMILES for 4-[(3R,4S)-1-(1-ethylpyrazol-4-yl)sulfonyl-4-(methoxymethyl)pyrrolidin-3-yl]pyridine is CCn1cc(S(=O)(=O)N2C[C@@H](COC)[C@H](c3ccncc3)C2)cn1.
What is the InChIKey of 4-[(3R,4S)-1-(1-ethylpyrazol-4-yl)sulfonyl-4-(methoxymethyl)pyrrolidin-3-yl]pyridine?
The InChIKey is YIWJDENQFJGPJA-HOCLYGCPSA-N. The full InChI is InChI=1S/C16H22N4O3S/c1-3-19-10-15(8-18-19)24(21,22)20-9-14(12-23-2)16(11-20)13-4-6-17-7-5-13/h4-8,10,14,16H,3,9,11-12H2,1-2H3/t14-,16-/m0/s1.
What are the key properties of 4-[(3R,4S)-1-(1-ethylpyrazol-4-yl)sulfonyl-4-(methoxymethyl)pyrrolidin-3-yl]pyridine?
4-[(3R,4S)-1-(1-ethylpyrazol-4-yl)sulfonyl-4-(methoxymethyl)pyrrolidin-3-yl]pyridine has a molecular weight of 350.44 g/mol, XLogP of 1.35, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R,4S)-1-(1-ethylpyrazol-4-yl)sulfonyl-4-(methoxymethyl)pyrrolidin-3-yl]pyridine is sourced from PubChem (CID 110202702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).