[(2S,3R)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-thiophen-2-ylmethanone

C14H17N3O2S — CID 97384245

IUPAC[(2S,3R)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-thiophen-2-ylmethanone
SMILESCn1cc(C[C@H]2[C@H](O)CCN2C(=O)c2cccs2)cn1
InChIInChI=1S/C14H17N3O2S/c1-16-9-10(8-15-16)7-11-12(18)4-5-17(11)14(19)13-3-2-6-20-13/h2-3,6,8-9,11-12,18H,4-5,7H2,1H3/t11-,12+/m0/s1
InChIKeyUBBLAVHUVYRUEF-NWDGAFQWSA-N
MW291.38 g/mol
LogP1.30
Rot. Bonds3

About [(2S,3R)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-thiophen-2-ylmethanone

[(2S,3R)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-thiophen-2-ylmethanone (PubChem CID 97384245) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is [(2S,3R)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[(2S,3R)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-thiophen-2-ylmethanone
PubChem CID97384245
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC Name[(2S,3R)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-thiophen-2-ylmethanone
SMILESCn1cc(C[C@H]2[C@H](O)CCN2C(=O)c2cccs2)cn1
InChIInChI=1S/C14H17N3O2S/c1-16-9-10(8-15-16)7-11-12(18)4-5-17(11)14(19)13-3-2-6-20-13/h2-3,6,8-9,11-12,18H,4-5,7H2,1H3/t11-,12+/m0/s1
InChIKeyUBBLAVHUVYRUEF-NWDGAFQWSA-N
XLogP1.30
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S,3S)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-thiophen-2-ylmethanone
CID 97470727
1-[(2R,3R)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-2-phenylethanone
CID 124821384
[2-(1-methylpyrazol-4-yl)piperidin-1-yl]-thiophen-2-ylmethanone
CID 126855023
[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-thiophen-2-ylmethanone
CID 102786621
[9-[(1-methylpyrazol-4-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-thiophen-2-ylmethanone
CID 97370689
1-[(2R,3R)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 124820529
[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-[1-(thiophene-2-carbonyl)piperidin-3-yl]methanone
CID 86905499
[(2S,3S)-3-methoxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-thiophen-3-ylmethanone
CID 97470666
(E)-1-[(2S,3R)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 131690017
N-[[(3S)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]methyl]thiophene-2-carboxamide
CID 42404413
[(2R,3S)-3-methoxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-pyridazin-4-ylmethanone
CID 124820367
(2S,3S)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]-N-(pyridin-3-ylmethyl)pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid
CID 155832259

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [(2S,3R)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-thiophen-2-ylmethanone (CID 97384245) is [(2S,3R)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [(2S,3R)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [(2S,3R)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-thiophen-2-ylmethanone is Cn1cc(C[C@H]2[C@H](O)CCN2C(=O)c2cccs2)cn1.
What is the InChIKey of [(2S,3R)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-thiophen-2-ylmethanone?
The InChIKey is UBBLAVHUVYRUEF-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H17N3O2S/c1-16-9-10(8-15-16)7-11-12(18)4-5-17(11)14(19)13-3-2-6-20-13/h2-3,6,8-9,11-12,18H,4-5,7H2,1H3/t11-,12+/m0/s1.
What are the key properties of [(2S,3R)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-thiophen-2-ylmethanone?
[(2S,3R)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-thiophen-2-ylmethanone has a molecular weight of 291.38 g/mol, XLogP of 1.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 97384245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).