(3S,4S)-3-[(2R)-1-[(1-cyclopentylpyrazol-3-yl)methyl]pyrrolidin-2-yl]-4-methyloxan-4-ol

C19H31N3O2 — CID 129491662

IUPAC(3S,4S)-3-[(2R)-1-[(1-cyclopentylpyrazol-3-yl)methyl]pyrrolidin-2-yl]-4-methyloxan-4-ol
SMILESC[C@]1(O)CCOC[C@@H]1[C@H]1CCCN1Cc1ccn(C2CCCC2)n1
InChIInChI=1S/C19H31N3O2/c1-19(23)9-12-24-14-17(19)18-7-4-10-21(18)13-15-8-11-22(20-15)16-5-2-3-6-16/h8,11,16-18,23H,2-7,9-10,12-14H2,1H3/t17-,18-,19+/m1/s1
InChIKeyXGQGCHKNDUGKKO-QRVBRYPASA-N
MW333.48 g/mol
LogP2.75
Rot. Bonds4

About (3S,4S)-3-[(2R)-1-[(1-cyclopentylpyrazol-3-yl)methyl]pyrrolidin-2-yl]-4-methyloxan-4-ol

(3S,4S)-3-[(2R)-1-[(1-cyclopentylpyrazol-3-yl)methyl]pyrrolidin-2-yl]-4-methyloxan-4-ol (PubChem CID 129491662) has the molecular formula C19H31N3O2 and a molecular weight of 333.48 g/mol. Its IUPAC name is (3S,4S)-3-[(2R)-1-[(1-cyclopentylpyrazol-3-yl)methyl]pyrrolidin-2-yl]-4-methyloxan-4-ol.

Molecular Properties

Compound Name(3S,4S)-3-[(2R)-1-[(1-cyclopentylpyrazol-3-yl)methyl]pyrrolidin-2-yl]-4-methyloxan-4-ol
PubChem CID129491662
Molecular FormulaC19H31N3O2
Molecular Weight333.48 g/mol
Exact Mass333.24
IUPAC Name(3S,4S)-3-[(2R)-1-[(1-cyclopentylpyrazol-3-yl)methyl]pyrrolidin-2-yl]-4-methyloxan-4-ol
SMILESC[C@]1(O)CCOC[C@@H]1[C@H]1CCCN1Cc1ccn(C2CCCC2)n1
InChIInChI=1S/C19H31N3O2/c1-19(23)9-12-24-14-17(19)18-7-4-10-21(18)13-15-8-11-22(20-15)16-5-2-3-6-16/h8,11,16-18,23H,2-7,9-10,12-14H2,1H3/t17-,18-,19+/m1/s1
InChIKeyXGQGCHKNDUGKKO-QRVBRYPASA-N
XLogP2.75
TPSA50.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4R)-4-methyl-3-[(2R)-1-[(1-pentan-3-ylpyrazol-3-yl)methyl]pyrrolidin-2-yl]oxan-4-ol
CID 129346036
(3S,4S)-4-methyl-3-[(2R)-1-[(1-pentan-3-ylpyrazol-3-yl)methyl]pyrrolidin-2-yl]oxan-4-ol
CID 129346038
(3R,4R)-3-[(2R)-1-[(1-ethylimidazol-2-yl)methyl]pyrrolidin-2-yl]-4-methyloxan-4-ol
CID 129491527
1-[(1-cyclopentylpyrazol-3-yl)methyl]-4-methylpiperidin-4-ol
CID 81002641
2-[2-[[(2R)-2-[(3R,4S)-4-hydroxy-4-methyloxan-3-yl]pyrrolidin-1-yl]methyl]phenyl]-2-methylpropanenitrile
CID 129484122
5-fluoro-2-[[(2R)-2-[(3S,4S)-4-hydroxy-4-methyloxan-3-yl]pyrrolidin-1-yl]methyl]benzonitrile
CID 129491594
3-[[(2R)-2-[(3S,4S)-4-hydroxy-4-methyloxan-3-yl]pyrrolidin-1-yl]methyl]benzamide
CID 129483777
1-[(1-cyclopentylpyrazol-3-yl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102681665
3-[[(2R)-2-[(3S,4S)-4-hydroxy-4-methyloxan-3-yl]pyrrolidin-1-yl]methyl]-N,N-dimethylbenzamide
CID 129483340
2-[1-[(1-cyclopentylpyrazol-3-yl)methyl]pyrrolidin-2-yl]acetic acid
CID 64783454
3-[1-[2-(3,5-dimethylphenyl)-2-hydroxyethyl]pyrrolidin-2-yl]-4-methyloxan-4-ol
CID 167749847
ethyl 1-[(1-cyclopentylpyrazol-3-yl)methyl]pyrrolidine-2-carboxylate
CID 64778071

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-[(2R)-1-[(1-cyclopentylpyrazol-3-yl)methyl]pyrrolidin-2-yl]-4-methyloxan-4-ol?
The IUPAC name of (3S,4S)-3-[(2R)-1-[(1-cyclopentylpyrazol-3-yl)methyl]pyrrolidin-2-yl]-4-methyloxan-4-ol (CID 129491662) is (3S,4S)-3-[(2R)-1-[(1-cyclopentylpyrazol-3-yl)methyl]pyrrolidin-2-yl]-4-methyloxan-4-ol.
What is the SMILES notation for (3S,4S)-3-[(2R)-1-[(1-cyclopentylpyrazol-3-yl)methyl]pyrrolidin-2-yl]-4-methyloxan-4-ol?
The canonical SMILES for (3S,4S)-3-[(2R)-1-[(1-cyclopentylpyrazol-3-yl)methyl]pyrrolidin-2-yl]-4-methyloxan-4-ol is C[C@]1(O)CCOC[C@@H]1[C@H]1CCCN1Cc1ccn(C2CCCC2)n1.
What is the InChIKey of (3S,4S)-3-[(2R)-1-[(1-cyclopentylpyrazol-3-yl)methyl]pyrrolidin-2-yl]-4-methyloxan-4-ol?
The InChIKey is XGQGCHKNDUGKKO-QRVBRYPASA-N. The full InChI is InChI=1S/C19H31N3O2/c1-19(23)9-12-24-14-17(19)18-7-4-10-21(18)13-15-8-11-22(20-15)16-5-2-3-6-16/h8,11,16-18,23H,2-7,9-10,12-14H2,1H3/t17-,18-,19+/m1/s1.
What are the key properties of (3S,4S)-3-[(2R)-1-[(1-cyclopentylpyrazol-3-yl)methyl]pyrrolidin-2-yl]-4-methyloxan-4-ol?
(3S,4S)-3-[(2R)-1-[(1-cyclopentylpyrazol-3-yl)methyl]pyrrolidin-2-yl]-4-methyloxan-4-ol has a molecular weight of 333.48 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-[(2R)-1-[(1-cyclopentylpyrazol-3-yl)methyl]pyrrolidin-2-yl]-4-methyloxan-4-ol is sourced from PubChem (CID 129491662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).