(2S,3S)-N-[(4-cyanophenyl)methyl]-2-(1-methylpyrazol-4-yl)oxolane-3-carboxamide

C17H18N4O2 — CID 128997146

IUPAC(2S,3S)-N-[(4-cyanophenyl)methyl]-2-(1-methylpyrazol-4-yl)oxolane-3-carboxamide
SMILESCn1cc([C@H]2OCC[C@@H]2C(=O)NCc2ccc(C#N)cc2)cn1
InChIInChI=1S/C17H18N4O2/c1-21-11-14(10-20-21)16-15(6-7-23-16)17(22)19-9-13-4-2-12(8-18)3-5-13/h2-5,10-11,15-16H,6-7,9H2,1H3,(H,19,22)/t15-,16+/m0/s1
InChIKeyMVYCOMXNGVOITH-JKSUJKDBSA-N
MW310.36 g/mol
LogP1.69
Rot. Bonds4

About (2S,3S)-N-[(4-cyanophenyl)methyl]-2-(1-methylpyrazol-4-yl)oxolane-3-carboxamide

(2S,3S)-N-[(4-cyanophenyl)methyl]-2-(1-methylpyrazol-4-yl)oxolane-3-carboxamide (PubChem CID 128997146) has the molecular formula C17H18N4O2 and a molecular weight of 310.36 g/mol. Its IUPAC name is (2S,3S)-N-[(4-cyanophenyl)methyl]-2-(1-methylpyrazol-4-yl)oxolane-3-carboxamide.

Molecular Properties

Compound Name(2S,3S)-N-[(4-cyanophenyl)methyl]-2-(1-methylpyrazol-4-yl)oxolane-3-carboxamide
PubChem CID128997146
Molecular FormulaC17H18N4O2
Molecular Weight310.36 g/mol
Exact Mass310.14
IUPAC Name(2S,3S)-N-[(4-cyanophenyl)methyl]-2-(1-methylpyrazol-4-yl)oxolane-3-carboxamide
SMILESCn1cc([C@H]2OCC[C@@H]2C(=O)NCc2ccc(C#N)cc2)cn1
InChIInChI=1S/C17H18N4O2/c1-21-11-14(10-20-21)16-15(6-7-23-16)17(22)19-9-13-4-2-12(8-18)3-5-13/h2-5,10-11,15-16H,6-7,9H2,1H3,(H,19,22)/t15-,16+/m0/s1
InChIKeyMVYCOMXNGVOITH-JKSUJKDBSA-N
XLogP1.69
TPSA79.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[(4-cyanophenyl)methyl]-2-(1-methylpyrazol-4-yl)oxolane-3-carboxamide?
The IUPAC name of (2S,3S)-N-[(4-cyanophenyl)methyl]-2-(1-methylpyrazol-4-yl)oxolane-3-carboxamide (CID 128997146) is (2S,3S)-N-[(4-cyanophenyl)methyl]-2-(1-methylpyrazol-4-yl)oxolane-3-carboxamide.
What is the SMILES notation for (2S,3S)-N-[(4-cyanophenyl)methyl]-2-(1-methylpyrazol-4-yl)oxolane-3-carboxamide?
The canonical SMILES for (2S,3S)-N-[(4-cyanophenyl)methyl]-2-(1-methylpyrazol-4-yl)oxolane-3-carboxamide is Cn1cc([C@H]2OCC[C@@H]2C(=O)NCc2ccc(C#N)cc2)cn1.
What is the InChIKey of (2S,3S)-N-[(4-cyanophenyl)methyl]-2-(1-methylpyrazol-4-yl)oxolane-3-carboxamide?
The InChIKey is MVYCOMXNGVOITH-JKSUJKDBSA-N. The full InChI is InChI=1S/C17H18N4O2/c1-21-11-14(10-20-21)16-15(6-7-23-16)17(22)19-9-13-4-2-12(8-18)3-5-13/h2-5,10-11,15-16H,6-7,9H2,1H3,(H,19,22)/t15-,16+/m0/s1.
What are the key properties of (2S,3S)-N-[(4-cyanophenyl)methyl]-2-(1-methylpyrazol-4-yl)oxolane-3-carboxamide?
(2S,3S)-N-[(4-cyanophenyl)methyl]-2-(1-methylpyrazol-4-yl)oxolane-3-carboxamide has a molecular weight of 310.36 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-[(4-cyanophenyl)methyl]-2-(1-methylpyrazol-4-yl)oxolane-3-carboxamide is sourced from PubChem (CID 128997146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).