2-chloro-5-nitro-N-[1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide

C22H17ClN6O4S — CID 136606038

IUPAC2-chloro-5-nitro-N-[1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide
SMILESO=C(Nc1cc(-c2cccs2)nn1-c1nc2c(c(=O)[nH]1)CCCC2)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C22H17ClN6O4S/c23-15-8-7-12(29(32)33)10-14(15)21(31)25-19-11-17(18-6-3-9-34-18)27-28(19)22-24-16-5-2-1-4-13(16)20(30)26-22/h3,6-11H,1-2,4-5H2,(H,25,31)(H,24,26,30)
InChIKeyGEYVOFRVTLAGCK-UHFFFAOYSA-N
MW496.94 g/mol
LogP4.38
Rot. Bonds5

About 2-chloro-5-nitro-N-[1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide

2-chloro-5-nitro-N-[1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide (PubChem CID 136606038) has the molecular formula C22H17ClN6O4S and a molecular weight of 496.94 g/mol. Its IUPAC name is 2-chloro-5-nitro-N-[1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide.

Molecular Properties

Compound Name2-chloro-5-nitro-N-[1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide
PubChem CID136606038
Molecular FormulaC22H17ClN6O4S
Molecular Weight496.94 g/mol
Exact Mass496.07
IUPAC Name2-chloro-5-nitro-N-[1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide
SMILESO=C(Nc1cc(-c2cccs2)nn1-c1nc2c(c(=O)[nH]1)CCCC2)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C22H17ClN6O4S/c23-15-8-7-12(29(32)33)10-14(15)21(31)25-19-11-17(18-6-3-9-34-18)27-28(19)22-24-16-5-2-1-4-13(16)20(30)26-22/h3,6-11H,1-2,4-5H2,(H,25,31)(H,24,26,30)
InChIKeyGEYVOFRVTLAGCK-UHFFFAOYSA-N
XLogP4.38
TPSA135.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.94
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

2,4-dichloro-N-[1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide
CID 136606027
4-methyl-N-[1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide
CID 136605997
N-[1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]naphthalene-2-carboxamide
CID 136606045
N-[1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-4-phenylbenzamide
CID 136606047
3,5-dimethoxy-N-[1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide
CID 136606010
4-chloro-N-[1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]butanamide
CID 136605991
5-bromo-N-[1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]furan-2-carboxamide
CID 136605935
N-[1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-propylpentanamide
CID 136605977
4-chloro-N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-3-nitrobenzamide
CID 136605198
2,5-dichloro-N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide
CID 136605188
N-[5-methyl-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]-4-nitrobenzamide
CID 135551873
N-[5-methyl-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]-3-nitrobenzamide
CID 135551869

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-nitro-N-[1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide?
The IUPAC name of 2-chloro-5-nitro-N-[1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide (CID 136606038) is 2-chloro-5-nitro-N-[1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide.
What is the SMILES notation for 2-chloro-5-nitro-N-[1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide?
The canonical SMILES for 2-chloro-5-nitro-N-[1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide is O=C(Nc1cc(-c2cccs2)nn1-c1nc2c(c(=O)[nH]1)CCCC2)c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 2-chloro-5-nitro-N-[1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide?
The InChIKey is GEYVOFRVTLAGCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN6O4S/c23-15-8-7-12(29(32)33)10-14(15)21(31)25-19-11-17(18-6-3-9-34-18)27-28(19)22-24-16-5-2-1-4-13(16)20(30)26-22/h3,6-11H,1-2,4-5H2,(H,25,31)(H,24,26,30).
What are the key properties of 2-chloro-5-nitro-N-[1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide?
2-chloro-5-nitro-N-[1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide has a molecular weight of 496.94 g/mol, XLogP of 4.38, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-nitro-N-[1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide is sourced from PubChem (CID 136606038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).