(3S)-3-(2-methylphenyl)-1-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]pyrrolidin-3-ol

C19H21N3OS — CID 99934007

IUPAC(3S)-3-(2-methylphenyl)-1-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]pyrrolidin-3-ol
SMILESCc1ccccc1[C@@]1(O)CCN(Cc2ccc(-c3ccn[nH]3)s2)C1
InChIInChI=1S/C19H21N3OS/c1-14-4-2-3-5-16(14)19(23)9-11-22(13-19)12-15-6-7-18(24-15)17-8-10-20-21-17/h2-8,10,23H,9,11-13H2,1H3,(H,20,21)/t19-/m1/s1
InChIKeyRWIQRPKMJGGQOP-LJQANCHMSA-N
MW339.46 g/mol
LogP3.54
Rot. Bonds4

About (3S)-3-(2-methylphenyl)-1-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]pyrrolidin-3-ol

(3S)-3-(2-methylphenyl)-1-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]pyrrolidin-3-ol (PubChem CID 99934007) has the molecular formula C19H21N3OS and a molecular weight of 339.46 g/mol. Its IUPAC name is (3S)-3-(2-methylphenyl)-1-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S)-3-(2-methylphenyl)-1-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]pyrrolidin-3-ol
PubChem CID99934007
Molecular FormulaC19H21N3OS
Molecular Weight339.46 g/mol
Exact Mass339.14
IUPAC Name(3S)-3-(2-methylphenyl)-1-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]pyrrolidin-3-ol
SMILESCc1ccccc1[C@@]1(O)CCN(Cc2ccc(-c3ccn[nH]3)s2)C1
InChIInChI=1S/C19H21N3OS/c1-14-4-2-3-5-16(14)19(23)9-11-22(13-19)12-15-6-7-18(24-15)17-8-10-20-21-17/h2-8,10,23H,9,11-13H2,1H3,(H,20,21)/t19-/m1/s1
InChIKeyRWIQRPKMJGGQOP-LJQANCHMSA-N
XLogP3.54
TPSA52.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2-methylphenyl)-1-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]pyrrolidin-3-ol?
The IUPAC name of (3S)-3-(2-methylphenyl)-1-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]pyrrolidin-3-ol (CID 99934007) is (3S)-3-(2-methylphenyl)-1-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]pyrrolidin-3-ol.
What is the SMILES notation for (3S)-3-(2-methylphenyl)-1-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]pyrrolidin-3-ol?
The canonical SMILES for (3S)-3-(2-methylphenyl)-1-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]pyrrolidin-3-ol is Cc1ccccc1[C@@]1(O)CCN(Cc2ccc(-c3ccn[nH]3)s2)C1.
What is the InChIKey of (3S)-3-(2-methylphenyl)-1-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]pyrrolidin-3-ol?
The InChIKey is RWIQRPKMJGGQOP-LJQANCHMSA-N. The full InChI is InChI=1S/C19H21N3OS/c1-14-4-2-3-5-16(14)19(23)9-11-22(13-19)12-15-6-7-18(24-15)17-8-10-20-21-17/h2-8,10,23H,9,11-13H2,1H3,(H,20,21)/t19-/m1/s1.
What are the key properties of (3S)-3-(2-methylphenyl)-1-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]pyrrolidin-3-ol?
(3S)-3-(2-methylphenyl)-1-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]pyrrolidin-3-ol has a molecular weight of 339.46 g/mol, XLogP of 3.54, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2-methylphenyl)-1-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]pyrrolidin-3-ol is sourced from PubChem (CID 99934007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).