5-amino-1-[cyano-(1,3-dioxoinden-2-ylidene)methyl]-3-morpholin-4-ylpyrazole-4-carbonitrile

C19H14N6O3 — CID 15687211

IUPAC5-amino-1-[cyano-(1,3-dioxoinden-2-ylidene)methyl]-3-morpholin-4-ylpyrazole-4-carbonitrile
SMILESN#CC(=C1C(=O)c2ccccc2C1=O)n1nc(N2CCOCC2)c(C#N)c1N
InChIInChI=1S/C19H14N6O3/c20-9-13-18(22)25(23-19(13)24-5-7-28-8-6-24)14(10-21)15-16(26)11-3-1-2-4-12(11)17(15)27/h1-4H,5-8,22H2
InChIKeyWIFAJRLPMNVSOL-UHFFFAOYSA-N
MW374.36 g/mol
LogP0.99
Rot. Bonds2

About 5-amino-1-[cyano-(1,3-dioxoinden-2-ylidene)methyl]-3-morpholin-4-ylpyrazole-4-carbonitrile

5-amino-1-[cyano-(1,3-dioxoinden-2-ylidene)methyl]-3-morpholin-4-ylpyrazole-4-carbonitrile (PubChem CID 15687211) has the molecular formula C19H14N6O3 and a molecular weight of 374.36 g/mol. Its IUPAC name is 5-amino-1-[cyano-(1,3-dioxoinden-2-ylidene)methyl]-3-morpholin-4-ylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-1-[cyano-(1,3-dioxoinden-2-ylidene)methyl]-3-morpholin-4-ylpyrazole-4-carbonitrile
PubChem CID15687211
Molecular FormulaC19H14N6O3
Molecular Weight374.36 g/mol
Exact Mass374.11
IUPAC Name5-amino-1-[cyano-(1,3-dioxoinden-2-ylidene)methyl]-3-morpholin-4-ylpyrazole-4-carbonitrile
SMILESN#CC(=C1C(=O)c2ccccc2C1=O)n1nc(N2CCOCC2)c(C#N)c1N
InChIInChI=1S/C19H14N6O3/c20-9-13-18(22)25(23-19(13)24-5-7-28-8-6-24)14(10-21)15-16(26)11-3-1-2-4-12(11)17(15)27/h1-4H,5-8,22H2
InChIKeyWIFAJRLPMNVSOL-UHFFFAOYSA-N
XLogP0.99
TPSA138.03 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.36
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

3,5-Diamino-1-[cyano-(1,3-dioxoinden-2-ylidene)methyl]pyrazole-4-carbonitrile
CID 15687210

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[cyano-(1,3-dioxoinden-2-ylidene)methyl]-3-morpholin-4-ylpyrazole-4-carbonitrile?
The IUPAC name of 5-amino-1-[cyano-(1,3-dioxoinden-2-ylidene)methyl]-3-morpholin-4-ylpyrazole-4-carbonitrile (CID 15687211) is 5-amino-1-[cyano-(1,3-dioxoinden-2-ylidene)methyl]-3-morpholin-4-ylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-1-[cyano-(1,3-dioxoinden-2-ylidene)methyl]-3-morpholin-4-ylpyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-1-[cyano-(1,3-dioxoinden-2-ylidene)methyl]-3-morpholin-4-ylpyrazole-4-carbonitrile is N#CC(=C1C(=O)c2ccccc2C1=O)n1nc(N2CCOCC2)c(C#N)c1N.
What is the InChIKey of 5-amino-1-[cyano-(1,3-dioxoinden-2-ylidene)methyl]-3-morpholin-4-ylpyrazole-4-carbonitrile?
The InChIKey is WIFAJRLPMNVSOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N6O3/c20-9-13-18(22)25(23-19(13)24-5-7-28-8-6-24)14(10-21)15-16(26)11-3-1-2-4-12(11)17(15)27/h1-4H,5-8,22H2.
What are the key properties of 5-amino-1-[cyano-(1,3-dioxoinden-2-ylidene)methyl]-3-morpholin-4-ylpyrazole-4-carbonitrile?
5-amino-1-[cyano-(1,3-dioxoinden-2-ylidene)methyl]-3-morpholin-4-ylpyrazole-4-carbonitrile has a molecular weight of 374.36 g/mol, XLogP of 0.99, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[cyano-(1,3-dioxoinden-2-ylidene)methyl]-3-morpholin-4-ylpyrazole-4-carbonitrile is sourced from PubChem (CID 15687211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).