(3Z)-3-[1-[(5-phenyl-1H-pyrazol-3-yl)amino]ethylidene]oxolan-2-one

C15H15N3O2 — CID 139060830

IUPAC(3Z)-3-[1-[(5-phenyl-1H-pyrazol-3-yl)amino]ethylidene]oxolan-2-one
SMILESC/C(Nc1cc(-c2ccccc2)[nH]n1)=C1\CCOC1=O
InChIInChI=1S/C15H15N3O2/c1-10(12-7-8-20-15(12)19)16-14-9-13(17-18-14)11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3,(H2,16,17,18)/b12-10-
InChIKeyILHHNDYHOHANCR-BENRWUELSA-N
MW269.30 g/mol
LogP2.71
Rot. Bonds3

About (3Z)-3-[1-[(5-phenyl-1H-pyrazol-3-yl)amino]ethylidene]oxolan-2-one

(3Z)-3-[1-[(5-phenyl-1H-pyrazol-3-yl)amino]ethylidene]oxolan-2-one (PubChem CID 139060830) has the molecular formula C15H15N3O2 and a molecular weight of 269.30 g/mol. Its IUPAC name is (3Z)-3-[1-[(5-phenyl-1H-pyrazol-3-yl)amino]ethylidene]oxolan-2-one.

Molecular Properties

Compound Name(3Z)-3-[1-[(5-phenyl-1H-pyrazol-3-yl)amino]ethylidene]oxolan-2-one
PubChem CID139060830
Molecular FormulaC15H15N3O2
Molecular Weight269.30 g/mol
Exact Mass269.12
IUPAC Name(3Z)-3-[1-[(5-phenyl-1H-pyrazol-3-yl)amino]ethylidene]oxolan-2-one
SMILESC/C(Nc1cc(-c2ccccc2)[nH]n1)=C1\CCOC1=O
InChIInChI=1S/C15H15N3O2/c1-10(12-7-8-20-15(12)19)16-14-9-13(17-18-14)11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3,(H2,16,17,18)/b12-10-
InChIKeyILHHNDYHOHANCR-BENRWUELSA-N
XLogP2.71
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 52.71
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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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[1-[(5-phenyl-1H-pyrazol-3-yl)amino]ethylidene]oxolan-2-one?
The IUPAC name of (3Z)-3-[1-[(5-phenyl-1H-pyrazol-3-yl)amino]ethylidene]oxolan-2-one (CID 139060830) is (3Z)-3-[1-[(5-phenyl-1H-pyrazol-3-yl)amino]ethylidene]oxolan-2-one.
What is the SMILES notation for (3Z)-3-[1-[(5-phenyl-1H-pyrazol-3-yl)amino]ethylidene]oxolan-2-one?
The canonical SMILES for (3Z)-3-[1-[(5-phenyl-1H-pyrazol-3-yl)amino]ethylidene]oxolan-2-one is C/C(Nc1cc(-c2ccccc2)[nH]n1)=C1\CCOC1=O.
What is the InChIKey of (3Z)-3-[1-[(5-phenyl-1H-pyrazol-3-yl)amino]ethylidene]oxolan-2-one?
The InChIKey is ILHHNDYHOHANCR-BENRWUELSA-N. The full InChI is InChI=1S/C15H15N3O2/c1-10(12-7-8-20-15(12)19)16-14-9-13(17-18-14)11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3,(H2,16,17,18)/b12-10-.
What are the key properties of (3Z)-3-[1-[(5-phenyl-1H-pyrazol-3-yl)amino]ethylidene]oxolan-2-one?
(3Z)-3-[1-[(5-phenyl-1H-pyrazol-3-yl)amino]ethylidene]oxolan-2-one has a molecular weight of 269.30 g/mol, XLogP of 2.71, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[1-[(5-phenyl-1H-pyrazol-3-yl)amino]ethylidene]oxolan-2-one is sourced from PubChem (CID 139060830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).