1-methyl-4-[[[(2S,3S)-2-(2-phenylpyrazol-3-yl)oxolan-3-yl]amino]methyl]pyrrole-2-carbonitrile

C20H21N5O — CID 128976618

IUPAC1-methyl-4-[[[(2S,3S)-2-(2-phenylpyrazol-3-yl)oxolan-3-yl]amino]methyl]pyrrole-2-carbonitrile
SMILESCn1cc(CN[C@H]2CCO[C@@H]2c2ccnn2-c2ccccc2)cc1C#N
InChIInChI=1S/C20H21N5O/c1-24-14-15(11-17(24)12-21)13-22-18-8-10-26-20(18)19-7-9-23-25(19)16-5-3-2-4-6-16/h2-7,9,11,14,18,20,22H,8,10,13H2,1H3/t18-,20-/m0/s1
InChIKeyUNQZOHFOSPKUMH-ICSRJNTNSA-N
MW347.42 g/mol
LogP2.70
Rot. Bonds5

About 1-methyl-4-[[[(2S,3S)-2-(2-phenylpyrazol-3-yl)oxolan-3-yl]amino]methyl]pyrrole-2-carbonitrile

1-methyl-4-[[[(2S,3S)-2-(2-phenylpyrazol-3-yl)oxolan-3-yl]amino]methyl]pyrrole-2-carbonitrile (PubChem CID 128976618) has the molecular formula C20H21N5O and a molecular weight of 347.42 g/mol. Its IUPAC name is 1-methyl-4-[[[(2S,3S)-2-(2-phenylpyrazol-3-yl)oxolan-3-yl]amino]methyl]pyrrole-2-carbonitrile.

Molecular Properties

Compound Name1-methyl-4-[[[(2S,3S)-2-(2-phenylpyrazol-3-yl)oxolan-3-yl]amino]methyl]pyrrole-2-carbonitrile
PubChem CID128976618
Molecular FormulaC20H21N5O
Molecular Weight347.42 g/mol
Exact Mass347.17
IUPAC Name1-methyl-4-[[[(2S,3S)-2-(2-phenylpyrazol-3-yl)oxolan-3-yl]amino]methyl]pyrrole-2-carbonitrile
SMILESCn1cc(CN[C@H]2CCO[C@@H]2c2ccnn2-c2ccccc2)cc1C#N
InChIInChI=1S/C20H21N5O/c1-24-14-15(11-17(24)12-21)13-22-18-8-10-26-20(18)19-7-9-23-25(19)16-5-3-2-4-6-16/h2-7,9,11,14,18,20,22H,8,10,13H2,1H3/t18-,20-/m0/s1
InChIKeyUNQZOHFOSPKUMH-ICSRJNTNSA-N
XLogP2.70
TPSA67.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[[[(2S,3S)-2-(2-phenylpyrazol-3-yl)oxolan-3-yl]amino]methyl]pyrrole-2-carbonitrile?
The IUPAC name of 1-methyl-4-[[[(2S,3S)-2-(2-phenylpyrazol-3-yl)oxolan-3-yl]amino]methyl]pyrrole-2-carbonitrile (CID 128976618) is 1-methyl-4-[[[(2S,3S)-2-(2-phenylpyrazol-3-yl)oxolan-3-yl]amino]methyl]pyrrole-2-carbonitrile.
What is the SMILES notation for 1-methyl-4-[[[(2S,3S)-2-(2-phenylpyrazol-3-yl)oxolan-3-yl]amino]methyl]pyrrole-2-carbonitrile?
The canonical SMILES for 1-methyl-4-[[[(2S,3S)-2-(2-phenylpyrazol-3-yl)oxolan-3-yl]amino]methyl]pyrrole-2-carbonitrile is Cn1cc(CN[C@H]2CCO[C@@H]2c2ccnn2-c2ccccc2)cc1C#N.
What is the InChIKey of 1-methyl-4-[[[(2S,3S)-2-(2-phenylpyrazol-3-yl)oxolan-3-yl]amino]methyl]pyrrole-2-carbonitrile?
The InChIKey is UNQZOHFOSPKUMH-ICSRJNTNSA-N. The full InChI is InChI=1S/C20H21N5O/c1-24-14-15(11-17(24)12-21)13-22-18-8-10-26-20(18)19-7-9-23-25(19)16-5-3-2-4-6-16/h2-7,9,11,14,18,20,22H,8,10,13H2,1H3/t18-,20-/m0/s1.
What are the key properties of 1-methyl-4-[[[(2S,3S)-2-(2-phenylpyrazol-3-yl)oxolan-3-yl]amino]methyl]pyrrole-2-carbonitrile?
1-methyl-4-[[[(2S,3S)-2-(2-phenylpyrazol-3-yl)oxolan-3-yl]amino]methyl]pyrrole-2-carbonitrile has a molecular weight of 347.42 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[[[(2S,3S)-2-(2-phenylpyrazol-3-yl)oxolan-3-yl]amino]methyl]pyrrole-2-carbonitrile is sourced from PubChem (CID 128976618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).