3-oxo-2-(1-prop-2-enoylazetidin-3-yl)-N-(1H-pyrazol-4-yl)-1H-isoindole-5-carboxamide

C18H17N5O3 — CID 134492508

IUPAC3-oxo-2-(1-prop-2-enoylazetidin-3-yl)-N-(1H-pyrazol-4-yl)-1H-isoindole-5-carboxamide
SMILESC=CC(=O)N1CC(N2Cc3ccc(C(=O)Nc4cn[nH]c4)cc3C2=O)C1
InChIInChI=1S/C18H17N5O3/c1-2-16(24)22-9-14(10-22)23-8-12-4-3-11(5-15(12)18(23)26)17(25)21-13-6-19-20-7-13/h2-7,14H,1,8-10H2,(H,19,20)(H,21,25)
InChIKeyVOPXVDOXKSJGHW-UHFFFAOYSA-N
MW351.37 g/mol
LogP1.01
Rot. Bonds4

About 3-oxo-2-(1-prop-2-enoylazetidin-3-yl)-N-(1H-pyrazol-4-yl)-1H-isoindole-5-carboxamide

3-oxo-2-(1-prop-2-enoylazetidin-3-yl)-N-(1H-pyrazol-4-yl)-1H-isoindole-5-carboxamide (PubChem CID 134492508) has the molecular formula C18H17N5O3 and a molecular weight of 351.37 g/mol. Its IUPAC name is 3-oxo-2-(1-prop-2-enoylazetidin-3-yl)-N-(1H-pyrazol-4-yl)-1H-isoindole-5-carboxamide.

Molecular Properties

Compound Name3-oxo-2-(1-prop-2-enoylazetidin-3-yl)-N-(1H-pyrazol-4-yl)-1H-isoindole-5-carboxamide
PubChem CID134492508
Molecular FormulaC18H17N5O3
Molecular Weight351.37 g/mol
Exact Mass351.13
IUPAC Name3-oxo-2-(1-prop-2-enoylazetidin-3-yl)-N-(1H-pyrazol-4-yl)-1H-isoindole-5-carboxamide
SMILESC=CC(=O)N1CC(N2Cc3ccc(C(=O)Nc4cn[nH]c4)cc3C2=O)C1
InChIInChI=1S/C18H17N5O3/c1-2-16(24)22-9-14(10-22)23-8-12-4-3-11(5-15(12)18(23)26)17(25)21-13-6-19-20-7-13/h2-7,14H,1,8-10H2,(H,19,20)(H,21,25)
InChIKeyVOPXVDOXKSJGHW-UHFFFAOYSA-N
XLogP1.01
TPSA98.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-oxo-2-(1-prop-2-enoylazetidin-3-yl)-N-pyrrolidin-3-yl-1H-isoindole-5-carboxamide
CID 134413591
6-(1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one
CID 134492569
6-naphthalen-1-yl-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one
CID 134492515
6-(1H-benzimidazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one
CID 134413750
6-(3-aminopiperidin-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one
CID 134413589
6-(3-hydroxynaphthalen-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one
CID 134492528
6-(3-amino-5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one
CID 134414119
3,4-dimethyl-N-(1H-pyrazol-4-yl)benzamide
CID 43429529
4-hydroxy-N-(1H-pyrazol-4-yl)benzamide
CID 43540288
3-amino-N-(1H-pyrazol-4-yl)benzamide
CID 43539714
7-fluoro-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one
CID 134414133
3-hydroxy-4-methyl-N-(1H-pyrazol-4-yl)benzamide
CID 43540289

Frequently Asked Questions

What is the IUPAC name of 3-oxo-2-(1-prop-2-enoylazetidin-3-yl)-N-(1H-pyrazol-4-yl)-1H-isoindole-5-carboxamide?
The IUPAC name of 3-oxo-2-(1-prop-2-enoylazetidin-3-yl)-N-(1H-pyrazol-4-yl)-1H-isoindole-5-carboxamide (CID 134492508) is 3-oxo-2-(1-prop-2-enoylazetidin-3-yl)-N-(1H-pyrazol-4-yl)-1H-isoindole-5-carboxamide.
What is the SMILES notation for 3-oxo-2-(1-prop-2-enoylazetidin-3-yl)-N-(1H-pyrazol-4-yl)-1H-isoindole-5-carboxamide?
The canonical SMILES for 3-oxo-2-(1-prop-2-enoylazetidin-3-yl)-N-(1H-pyrazol-4-yl)-1H-isoindole-5-carboxamide is C=CC(=O)N1CC(N2Cc3ccc(C(=O)Nc4cn[nH]c4)cc3C2=O)C1.
What is the InChIKey of 3-oxo-2-(1-prop-2-enoylazetidin-3-yl)-N-(1H-pyrazol-4-yl)-1H-isoindole-5-carboxamide?
The InChIKey is VOPXVDOXKSJGHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O3/c1-2-16(24)22-9-14(10-22)23-8-12-4-3-11(5-15(12)18(23)26)17(25)21-13-6-19-20-7-13/h2-7,14H,1,8-10H2,(H,19,20)(H,21,25).
What are the key properties of 3-oxo-2-(1-prop-2-enoylazetidin-3-yl)-N-(1H-pyrazol-4-yl)-1H-isoindole-5-carboxamide?
3-oxo-2-(1-prop-2-enoylazetidin-3-yl)-N-(1H-pyrazol-4-yl)-1H-isoindole-5-carboxamide has a molecular weight of 351.37 g/mol, XLogP of 1.01, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-2-(1-prop-2-enoylazetidin-3-yl)-N-(1H-pyrazol-4-yl)-1H-isoindole-5-carboxamide is sourced from PubChem (CID 134492508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).