1-[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]-N-[[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methyl]methanamine

C19H24N4OS — CID 129000660

IUPAC1-[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]-N-[[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methyl]methanamine
SMILESCn1nccc1[C@@H]1OCC[C@H]1CNCc1cccn1Cc1cccs1
InChIInChI=1S/C19H24N4OS/c1-22-18(6-8-21-22)19-15(7-10-24-19)12-20-13-16-4-2-9-23(16)14-17-5-3-11-25-17/h2-6,8-9,11,15,19-20H,7,10,12-14H2,1H3/t15-,19+/m0/s1
InChIKeyZWRVWNMKHSMPDE-HNAYVOBHSA-N
MW356.50 g/mol
LogP3.20
Rot. Bonds7

About 1-[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]-N-[[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methyl]methanamine

1-[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]-N-[[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methyl]methanamine (PubChem CID 129000660) has the molecular formula C19H24N4OS and a molecular weight of 356.50 g/mol. Its IUPAC name is 1-[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]-N-[[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methyl]methanamine.

Molecular Properties

Compound Name1-[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]-N-[[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methyl]methanamine
PubChem CID129000660
Molecular FormulaC19H24N4OS
Molecular Weight356.50 g/mol
Exact Mass356.17
IUPAC Name1-[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]-N-[[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methyl]methanamine
SMILESCn1nccc1[C@@H]1OCC[C@H]1CNCc1cccn1Cc1cccs1
InChIInChI=1S/C19H24N4OS/c1-22-18(6-8-21-22)19-15(7-10-24-19)12-20-13-16-4-2-9-23(16)14-17-5-3-11-25-17/h2-6,8-9,11,15,19-20H,7,10,12-14H2,1H3/t15-,19+/m0/s1
InChIKeyZWRVWNMKHSMPDE-HNAYVOBHSA-N
XLogP3.20
TPSA44.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.50
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]-N-[[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methyl]methanamine?
The IUPAC name of 1-[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]-N-[[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methyl]methanamine (CID 129000660) is 1-[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]-N-[[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methyl]methanamine.
What is the SMILES notation for 1-[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]-N-[[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methyl]methanamine?
The canonical SMILES for 1-[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]-N-[[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methyl]methanamine is Cn1nccc1[C@@H]1OCC[C@H]1CNCc1cccn1Cc1cccs1.
What is the InChIKey of 1-[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]-N-[[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methyl]methanamine?
The InChIKey is ZWRVWNMKHSMPDE-HNAYVOBHSA-N. The full InChI is InChI=1S/C19H24N4OS/c1-22-18(6-8-21-22)19-15(7-10-24-19)12-20-13-16-4-2-9-23(16)14-17-5-3-11-25-17/h2-6,8-9,11,15,19-20H,7,10,12-14H2,1H3/t15-,19+/m0/s1.
What are the key properties of 1-[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]-N-[[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methyl]methanamine?
1-[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]-N-[[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methyl]methanamine has a molecular weight of 356.50 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]-N-[[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methyl]methanamine is sourced from PubChem (CID 129000660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).