1-[4-[5-cyano-4-(4-nitrophenyl)-6-oxo-1H-pyridin-2-yl]phenyl]-3-phenylurea

C25H17N5O4 — CID 177377171

IUPAC1-[4-[5-cyano-4-(4-nitrophenyl)-6-oxo-1H-pyridin-2-yl]phenyl]-3-phenylurea
SMILESN#Cc1c(-c2ccc([N+](=O)[O-])cc2)cc(-c2ccc(NC(=O)Nc3ccccc3)cc2)[nH]c1=O
InChIInChI=1S/C25H17N5O4/c26-15-22-21(16-8-12-20(13-9-16)30(33)34)14-23(29-24(22)31)17-6-10-19(11-7-17)28-25(32)27-18-4-2-1-3-5-18/h1-14H,(H,29,31)(H2,27,28,32)
InChIKeyNWDBTPCKVPWWCM-UHFFFAOYSA-N
MW451.44 g/mol
LogP5.13
Rot. Bonds5

About 1-[4-[5-cyano-4-(4-nitrophenyl)-6-oxo-1H-pyridin-2-yl]phenyl]-3-phenylurea

1-[4-[5-cyano-4-(4-nitrophenyl)-6-oxo-1H-pyridin-2-yl]phenyl]-3-phenylurea (PubChem CID 177377171) has the molecular formula C25H17N5O4 and a molecular weight of 451.44 g/mol. Its IUPAC name is 1-[4-[5-cyano-4-(4-nitrophenyl)-6-oxo-1H-pyridin-2-yl]phenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[4-[5-cyano-4-(4-nitrophenyl)-6-oxo-1H-pyridin-2-yl]phenyl]-3-phenylurea
PubChem CID177377171
Molecular FormulaC25H17N5O4
Molecular Weight451.44 g/mol
Exact Mass451.13
IUPAC Name1-[4-[5-cyano-4-(4-nitrophenyl)-6-oxo-1H-pyridin-2-yl]phenyl]-3-phenylurea
SMILESN#Cc1c(-c2ccc([N+](=O)[O-])cc2)cc(-c2ccc(NC(=O)Nc3ccccc3)cc2)[nH]c1=O
InChIInChI=1S/C25H17N5O4/c26-15-22-21(16-8-12-20(13-9-16)30(33)34)14-23(29-24(22)31)17-6-10-19(11-7-17)28-25(32)27-18-4-2-1-3-5-18/h1-14H,(H,29,31)(H2,27,28,32)
InChIKeyNWDBTPCKVPWWCM-UHFFFAOYSA-N
XLogP5.13
TPSA140.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.44
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(4-nitrophenyl)-2-oxo-6-thiophen-2-yl-1H-pyridine-3-carbonitrile
CID 19656741
4,6-bis(3-nitrophenyl)-2-oxo-1H-pyridine-3-carbonitrile
CID 19656735
4-(4-hydroxy-3-methoxyphenyl)-6-(4-nitrophenyl)-2-oxo-1H-pyridine-3-carbonitrile
CID 19656503
6-(4-nitrophenyl)-2-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyridine-3-carbonitrile
CID 19656837
4-(4-tert-butylphenyl)-2-oxo-6-phenyl-1H-pyridine-3-carbonitrile
CID 628684
2-oxo-6-phenyl-4-pyridin-4-yl-1H-pyridine-3-carbonitrile
CID 134820680
4,6-bis(4-bromophenyl)-2-oxo-1H-pyridine-3-carbonitrile
CID 19656390
4-(4-bromo-5-methylthiophen-2-yl)-6-(4-nitrophenyl)-2-oxo-1H-pyridine-3-carbonitrile
CID 19656686
1-(4-cyanophenyl)-3-(4-nitrophenyl)urea
CID 43386590
1-(4-nitrophenyl)-3-[4-(2-oxo-2-phenylacetyl)phenyl]urea
CID 3126804
1-(3-chlorophenyl)-3-[4-(4-nitrophenyl)phenyl]urea
CID 16760870
4-(3-chlorophenyl)-2-oxo-6-phenyl-1H-pyridine-3-carbonitrile
CID 19656382

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-cyano-4-(4-nitrophenyl)-6-oxo-1H-pyridin-2-yl]phenyl]-3-phenylurea?
The IUPAC name of 1-[4-[5-cyano-4-(4-nitrophenyl)-6-oxo-1H-pyridin-2-yl]phenyl]-3-phenylurea (CID 177377171) is 1-[4-[5-cyano-4-(4-nitrophenyl)-6-oxo-1H-pyridin-2-yl]phenyl]-3-phenylurea.
What is the SMILES notation for 1-[4-[5-cyano-4-(4-nitrophenyl)-6-oxo-1H-pyridin-2-yl]phenyl]-3-phenylurea?
The canonical SMILES for 1-[4-[5-cyano-4-(4-nitrophenyl)-6-oxo-1H-pyridin-2-yl]phenyl]-3-phenylurea is N#Cc1c(-c2ccc([N+](=O)[O-])cc2)cc(-c2ccc(NC(=O)Nc3ccccc3)cc2)[nH]c1=O.
What is the InChIKey of 1-[4-[5-cyano-4-(4-nitrophenyl)-6-oxo-1H-pyridin-2-yl]phenyl]-3-phenylurea?
The InChIKey is NWDBTPCKVPWWCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17N5O4/c26-15-22-21(16-8-12-20(13-9-16)30(33)34)14-23(29-24(22)31)17-6-10-19(11-7-17)28-25(32)27-18-4-2-1-3-5-18/h1-14H,(H,29,31)(H2,27,28,32).
What are the key properties of 1-[4-[5-cyano-4-(4-nitrophenyl)-6-oxo-1H-pyridin-2-yl]phenyl]-3-phenylurea?
1-[4-[5-cyano-4-(4-nitrophenyl)-6-oxo-1H-pyridin-2-yl]phenyl]-3-phenylurea has a molecular weight of 451.44 g/mol, XLogP of 5.13, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-cyano-4-(4-nitrophenyl)-6-oxo-1H-pyridin-2-yl]phenyl]-3-phenylurea is sourced from PubChem (CID 177377171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).