2-amino-5-oxo-4-[4-(1H-pyrazol-4-yl)phenyl]-4H-pyrano[3,2-c]chromene-3-carbonitrile

C22H14N4O3 — CID 142491826

IUPAC2-amino-5-oxo-4-[4-(1H-pyrazol-4-yl)phenyl]-4H-pyrano[3,2-c]chromene-3-carbonitrile
SMILESN#CC1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1ccc(-c2cn[nH]c2)cc1
InChIInChI=1S/C22H14N4O3/c23-9-16-18(13-7-5-12(6-8-13)14-10-25-26-11-14)19-20(29-21(16)24)15-3-1-2-4-17(15)28-22(19)27/h1-8,10-11,18H,24H2,(H,25,26)
InChIKeyUFCAMRHSKDAVIR-UHFFFAOYSA-N
MW382.38 g/mol
LogP3.40
Rot. Bonds2

About 2-amino-5-oxo-4-[4-(1H-pyrazol-4-yl)phenyl]-4H-pyrano[3,2-c]chromene-3-carbonitrile

2-amino-5-oxo-4-[4-(1H-pyrazol-4-yl)phenyl]-4H-pyrano[3,2-c]chromene-3-carbonitrile (PubChem CID 142491826) has the molecular formula C22H14N4O3 and a molecular weight of 382.38 g/mol. Its IUPAC name is 2-amino-5-oxo-4-[4-(1H-pyrazol-4-yl)phenyl]-4H-pyrano[3,2-c]chromene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-5-oxo-4-[4-(1H-pyrazol-4-yl)phenyl]-4H-pyrano[3,2-c]chromene-3-carbonitrile
PubChem CID142491826
Molecular FormulaC22H14N4O3
Molecular Weight382.38 g/mol
Exact Mass382.11
IUPAC Name2-amino-5-oxo-4-[4-(1H-pyrazol-4-yl)phenyl]-4H-pyrano[3,2-c]chromene-3-carbonitrile
SMILESN#CC1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1ccc(-c2cn[nH]c2)cc1
InChIInChI=1S/C22H14N4O3/c23-9-16-18(13-7-5-12(6-8-13)14-10-25-26-11-14)19-20(29-21(16)24)15-3-1-2-4-17(15)28-22(19)27/h1-8,10-11,18H,24H2,(H,25,26)
InChIKeyUFCAMRHSKDAVIR-UHFFFAOYSA-N
XLogP3.40
TPSA117.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.38
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4S)-2-amino-4-(4-fluorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 680068
(4R)-2-amino-4-(4-fluorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 680069
2-amino-5-oxo-4-phenyl-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 2815057
(4R)-2-amino-5-oxo-4-pyridin-4-yl-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 673966
2-amino-4-[4-(3-methoxyphenyl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 142491894
(4R)-2-amino-4-(4-tert-butylphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 100817215
2-amino-4-(4-tert-butylphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 102552229
2-amino-5-oxo-4-[4-(phenoxymethyl)phenyl]-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 23856591
(4R)-2-amino-4-(3,4-difluorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 1099039
2-amino-4-(3-methoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 2815055
(4S)-2-amino-4-(3-methoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 689723
(4S)-2-amino-4-(3,4-dimethoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 1204077

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-oxo-4-[4-(1H-pyrazol-4-yl)phenyl]-4H-pyrano[3,2-c]chromene-3-carbonitrile?
The IUPAC name of 2-amino-5-oxo-4-[4-(1H-pyrazol-4-yl)phenyl]-4H-pyrano[3,2-c]chromene-3-carbonitrile (CID 142491826) is 2-amino-5-oxo-4-[4-(1H-pyrazol-4-yl)phenyl]-4H-pyrano[3,2-c]chromene-3-carbonitrile.
What is the SMILES notation for 2-amino-5-oxo-4-[4-(1H-pyrazol-4-yl)phenyl]-4H-pyrano[3,2-c]chromene-3-carbonitrile?
The canonical SMILES for 2-amino-5-oxo-4-[4-(1H-pyrazol-4-yl)phenyl]-4H-pyrano[3,2-c]chromene-3-carbonitrile is N#CC1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1ccc(-c2cn[nH]c2)cc1.
What is the InChIKey of 2-amino-5-oxo-4-[4-(1H-pyrazol-4-yl)phenyl]-4H-pyrano[3,2-c]chromene-3-carbonitrile?
The InChIKey is UFCAMRHSKDAVIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N4O3/c23-9-16-18(13-7-5-12(6-8-13)14-10-25-26-11-14)19-20(29-21(16)24)15-3-1-2-4-17(15)28-22(19)27/h1-8,10-11,18H,24H2,(H,25,26).
What are the key properties of 2-amino-5-oxo-4-[4-(1H-pyrazol-4-yl)phenyl]-4H-pyrano[3,2-c]chromene-3-carbonitrile?
2-amino-5-oxo-4-[4-(1H-pyrazol-4-yl)phenyl]-4H-pyrano[3,2-c]chromene-3-carbonitrile has a molecular weight of 382.38 g/mol, XLogP of 3.40, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-oxo-4-[4-(1H-pyrazol-4-yl)phenyl]-4H-pyrano[3,2-c]chromene-3-carbonitrile is sourced from PubChem (CID 142491826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).