(2S)-1-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl-[(3-methylthiophen-2-yl)methyl]amino]propan-2-ol

C19H22ClN3OS — CID 51492796

IUPAC(2S)-1-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl-[(3-methylthiophen-2-yl)methyl]amino]propan-2-ol
SMILESCc1ccsc1CN(Cc1cn[nH]c1-c1ccc(Cl)cc1)C[C@H](C)O
InChIInChI=1S/C19H22ClN3OS/c1-13-7-8-25-18(13)12-23(10-14(2)24)11-16-9-21-22-19(16)15-3-5-17(20)6-4-15/h3-9,14,24H,10-12H2,1-2H3,(H,21,22)/t14-/m0/s1
InChIKeyXTJCWRKROHBKBG-AWEZNQCLSA-N
MW375.93 g/mol
LogP4.48
Rot. Bonds7

About (2S)-1-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl-[(3-methylthiophen-2-yl)methyl]amino]propan-2-ol

(2S)-1-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl-[(3-methylthiophen-2-yl)methyl]amino]propan-2-ol (PubChem CID 51492796) has the molecular formula C19H22ClN3OS and a molecular weight of 375.93 g/mol. Its IUPAC name is (2S)-1-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl-[(3-methylthiophen-2-yl)methyl]amino]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl-[(3-methylthiophen-2-yl)methyl]amino]propan-2-ol
PubChem CID51492796
Molecular FormulaC19H22ClN3OS
Molecular Weight375.93 g/mol
Exact Mass375.12
IUPAC Name(2S)-1-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl-[(3-methylthiophen-2-yl)methyl]amino]propan-2-ol
SMILESCc1ccsc1CN(Cc1cn[nH]c1-c1ccc(Cl)cc1)C[C@H](C)O
InChIInChI=1S/C19H22ClN3OS/c1-13-7-8-25-18(13)12-23(10-14(2)24)11-16-9-21-22-19(16)15-3-5-17(20)6-4-15/h3-9,14,24H,10-12H2,1-2H3,(H,21,22)/t14-/m0/s1
InChIKeyXTJCWRKROHBKBG-AWEZNQCLSA-N
XLogP4.48
TPSA52.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.93
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl-[(3-methylthiophen-2-yl)methyl]amino]propan-2-ol?
The IUPAC name of (2S)-1-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl-[(3-methylthiophen-2-yl)methyl]amino]propan-2-ol (CID 51492796) is (2S)-1-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl-[(3-methylthiophen-2-yl)methyl]amino]propan-2-ol.
What is the SMILES notation for (2S)-1-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl-[(3-methylthiophen-2-yl)methyl]amino]propan-2-ol?
The canonical SMILES for (2S)-1-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl-[(3-methylthiophen-2-yl)methyl]amino]propan-2-ol is Cc1ccsc1CN(Cc1cn[nH]c1-c1ccc(Cl)cc1)C[C@H](C)O.
What is the InChIKey of (2S)-1-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl-[(3-methylthiophen-2-yl)methyl]amino]propan-2-ol?
The InChIKey is XTJCWRKROHBKBG-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H22ClN3OS/c1-13-7-8-25-18(13)12-23(10-14(2)24)11-16-9-21-22-19(16)15-3-5-17(20)6-4-15/h3-9,14,24H,10-12H2,1-2H3,(H,21,22)/t14-/m0/s1.
What are the key properties of (2S)-1-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl-[(3-methylthiophen-2-yl)methyl]amino]propan-2-ol?
(2S)-1-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl-[(3-methylthiophen-2-yl)methyl]amino]propan-2-ol has a molecular weight of 375.93 g/mol, XLogP of 4.48, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl-[(3-methylthiophen-2-yl)methyl]amino]propan-2-ol is sourced from PubChem (CID 51492796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).