(3S)-N-[1-[4-[2-(cyclohexen-1-yl)ethylcarbamoyl]phenyl]pyrazol-4-yl]oxolane-3-carboxamide

C23H28N4O3 — CID 42439723

IUPAC(3S)-N-[1-[4-[2-(cyclohexen-1-yl)ethylcarbamoyl]phenyl]pyrazol-4-yl]oxolane-3-carboxamide
SMILESO=C(NCCC1=CCCCC1)c1ccc(-n2cc(NC(=O)[C@H]3CCOC3)cn2)cc1
InChIInChI=1S/C23H28N4O3/c28-22(24-12-10-17-4-2-1-3-5-17)18-6-8-21(9-7-18)27-15-20(14-25-27)26-23(29)19-11-13-30-16-19/h4,6-9,14-15,19H,1-3,5,10-13,16H2,(H,24,28)(H,26,29)/t19-/m0/s1
InChIKeyUOSFOEYDEASXBG-IBGZPJMESA-N
MW408.50 g/mol
LogP3.47
Rot. Bonds7

About (3S)-N-[1-[4-[2-(cyclohexen-1-yl)ethylcarbamoyl]phenyl]pyrazol-4-yl]oxolane-3-carboxamide

(3S)-N-[1-[4-[2-(cyclohexen-1-yl)ethylcarbamoyl]phenyl]pyrazol-4-yl]oxolane-3-carboxamide (PubChem CID 42439723) has the molecular formula C23H28N4O3 and a molecular weight of 408.50 g/mol. Its IUPAC name is (3S)-N-[1-[4-[2-(cyclohexen-1-yl)ethylcarbamoyl]phenyl]pyrazol-4-yl]oxolane-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[1-[4-[2-(cyclohexen-1-yl)ethylcarbamoyl]phenyl]pyrazol-4-yl]oxolane-3-carboxamide
PubChem CID42439723
Molecular FormulaC23H28N4O3
Molecular Weight408.50 g/mol
Exact Mass408.22
IUPAC Name(3S)-N-[1-[4-[2-(cyclohexen-1-yl)ethylcarbamoyl]phenyl]pyrazol-4-yl]oxolane-3-carboxamide
SMILESO=C(NCCC1=CCCCC1)c1ccc(-n2cc(NC(=O)[C@H]3CCOC3)cn2)cc1
InChIInChI=1S/C23H28N4O3/c28-22(24-12-10-17-4-2-1-3-5-17)18-6-8-21(9-7-18)27-15-20(14-25-27)26-23(29)19-11-13-30-16-19/h4,6-9,14-15,19H,1-3,5,10-13,16H2,(H,24,28)(H,26,29)/t19-/m0/s1
InChIKeyUOSFOEYDEASXBG-IBGZPJMESA-N
XLogP3.47
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[1-[4-[2-(cyclohexen-1-yl)ethylcarbamoyl]phenyl]pyrazol-4-yl]oxolane-3-carboxamide?
The IUPAC name of (3S)-N-[1-[4-[2-(cyclohexen-1-yl)ethylcarbamoyl]phenyl]pyrazol-4-yl]oxolane-3-carboxamide (CID 42439723) is (3S)-N-[1-[4-[2-(cyclohexen-1-yl)ethylcarbamoyl]phenyl]pyrazol-4-yl]oxolane-3-carboxamide.
What is the SMILES notation for (3S)-N-[1-[4-[2-(cyclohexen-1-yl)ethylcarbamoyl]phenyl]pyrazol-4-yl]oxolane-3-carboxamide?
The canonical SMILES for (3S)-N-[1-[4-[2-(cyclohexen-1-yl)ethylcarbamoyl]phenyl]pyrazol-4-yl]oxolane-3-carboxamide is O=C(NCCC1=CCCCC1)c1ccc(-n2cc(NC(=O)[C@H]3CCOC3)cn2)cc1.
What is the InChIKey of (3S)-N-[1-[4-[2-(cyclohexen-1-yl)ethylcarbamoyl]phenyl]pyrazol-4-yl]oxolane-3-carboxamide?
The InChIKey is UOSFOEYDEASXBG-IBGZPJMESA-N. The full InChI is InChI=1S/C23H28N4O3/c28-22(24-12-10-17-4-2-1-3-5-17)18-6-8-21(9-7-18)27-15-20(14-25-27)26-23(29)19-11-13-30-16-19/h4,6-9,14-15,19H,1-3,5,10-13,16H2,(H,24,28)(H,26,29)/t19-/m0/s1.
What are the key properties of (3S)-N-[1-[4-[2-(cyclohexen-1-yl)ethylcarbamoyl]phenyl]pyrazol-4-yl]oxolane-3-carboxamide?
(3S)-N-[1-[4-[2-(cyclohexen-1-yl)ethylcarbamoyl]phenyl]pyrazol-4-yl]oxolane-3-carboxamide has a molecular weight of 408.50 g/mol, XLogP of 3.47, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[1-[4-[2-(cyclohexen-1-yl)ethylcarbamoyl]phenyl]pyrazol-4-yl]oxolane-3-carboxamide is sourced from PubChem (CID 42439723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).