2-[(2S)-4-[[3-(2-methylpropyl)-1H-pyrazol-5-yl]methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol

C19H30N4OS — CID 30723005

IUPAC2-[(2S)-4-[[3-(2-methylpropyl)-1H-pyrazol-5-yl]methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol
SMILESCC(C)Cc1cc(CN2CCN(Cc3ccsc3)[C@@H](CCO)C2)[nH]n1
InChIInChI=1S/C19H30N4OS/c1-15(2)9-17-10-18(21-20-17)12-22-5-6-23(19(13-22)3-7-24)11-16-4-8-25-14-16/h4,8,10,14-15,19,24H,3,5-7,9,11-13H2,1-2H3,(H,20,21)/t19-/m0/s1
InChIKeyYGZGHDNTQKDOPP-IBGZPJMESA-N
MW362.54 g/mol
LogP2.74
Rot. Bonds8

About 2-[(2S)-4-[[3-(2-methylpropyl)-1H-pyrazol-5-yl]methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol

2-[(2S)-4-[[3-(2-methylpropyl)-1H-pyrazol-5-yl]methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol (PubChem CID 30723005) has the molecular formula C19H30N4OS and a molecular weight of 362.54 g/mol. Its IUPAC name is 2-[(2S)-4-[[3-(2-methylpropyl)-1H-pyrazol-5-yl]methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol.

Molecular Properties

Compound Name2-[(2S)-4-[[3-(2-methylpropyl)-1H-pyrazol-5-yl]methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol
PubChem CID30723005
Molecular FormulaC19H30N4OS
Molecular Weight362.54 g/mol
Exact Mass362.21
IUPAC Name2-[(2S)-4-[[3-(2-methylpropyl)-1H-pyrazol-5-yl]methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol
SMILESCC(C)Cc1cc(CN2CCN(Cc3ccsc3)[C@@H](CCO)C2)[nH]n1
InChIInChI=1S/C19H30N4OS/c1-15(2)9-17-10-18(21-20-17)12-22-5-6-23(19(13-22)3-7-24)11-16-4-8-25-14-16/h4,8,10,14-15,19,24H,3,5-7,9,11-13H2,1-2H3,(H,20,21)/t19-/m0/s1
InChIKeyYGZGHDNTQKDOPP-IBGZPJMESA-N
XLogP2.74
TPSA55.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.54
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[[3-(2-methylpropyl)-1H-pyrazol-5-yl]methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol?
The IUPAC name of 2-[(2S)-4-[[3-(2-methylpropyl)-1H-pyrazol-5-yl]methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol (CID 30723005) is 2-[(2S)-4-[[3-(2-methylpropyl)-1H-pyrazol-5-yl]methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol.
What is the SMILES notation for 2-[(2S)-4-[[3-(2-methylpropyl)-1H-pyrazol-5-yl]methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol?
The canonical SMILES for 2-[(2S)-4-[[3-(2-methylpropyl)-1H-pyrazol-5-yl]methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol is CC(C)Cc1cc(CN2CCN(Cc3ccsc3)[C@@H](CCO)C2)[nH]n1.
What is the InChIKey of 2-[(2S)-4-[[3-(2-methylpropyl)-1H-pyrazol-5-yl]methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol?
The InChIKey is YGZGHDNTQKDOPP-IBGZPJMESA-N. The full InChI is InChI=1S/C19H30N4OS/c1-15(2)9-17-10-18(21-20-17)12-22-5-6-23(19(13-22)3-7-24)11-16-4-8-25-14-16/h4,8,10,14-15,19,24H,3,5-7,9,11-13H2,1-2H3,(H,20,21)/t19-/m0/s1.
What are the key properties of 2-[(2S)-4-[[3-(2-methylpropyl)-1H-pyrazol-5-yl]methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol?
2-[(2S)-4-[[3-(2-methylpropyl)-1H-pyrazol-5-yl]methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol has a molecular weight of 362.54 g/mol, XLogP of 2.74, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-[[3-(2-methylpropyl)-1H-pyrazol-5-yl]methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol is sourced from PubChem (CID 30723005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).