5-chloro-N-[5-methyl-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]-2-nitrobenzamide

C18H15ClN6O4 — CID 135551875

IUPAC5-chloro-N-[5-methyl-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]-2-nitrobenzamide
SMILESCc1cc(NC(=O)c2cc(Cl)ccc2[N+](=O)[O-])n(-c2nc3c(c(=O)[nH]2)CCC3)n1
InChIInChI=1S/C18H15ClN6O4/c1-9-7-15(21-17(27)12-8-10(19)5-6-14(12)25(28)29)24(23-9)18-20-13-4-2-3-11(13)16(26)22-18/h5-8H,2-4H2,1H3,(H,21,27)(H,20,22,26)
InChIKeyQKGZPIXGPJJNEB-UHFFFAOYSA-N
MW414.81 g/mol
LogP2.57
Rot. Bonds4

About 5-chloro-N-[5-methyl-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]-2-nitrobenzamide

5-chloro-N-[5-methyl-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]-2-nitrobenzamide (PubChem CID 135551875) has the molecular formula C18H15ClN6O4 and a molecular weight of 414.81 g/mol. Its IUPAC name is 5-chloro-N-[5-methyl-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]-2-nitrobenzamide.

Molecular Properties

Compound Name5-chloro-N-[5-methyl-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]-2-nitrobenzamide
PubChem CID135551875
Molecular FormulaC18H15ClN6O4
Molecular Weight414.81 g/mol
Exact Mass414.08
IUPAC Name5-chloro-N-[5-methyl-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]-2-nitrobenzamide
SMILESCc1cc(NC(=O)c2cc(Cl)ccc2[N+](=O)[O-])n(-c2nc3c(c(=O)[nH]2)CCC3)n1
InChIInChI=1S/C18H15ClN6O4/c1-9-7-15(21-17(27)12-8-10(19)5-6-14(12)25(28)29)24(23-9)18-20-13-4-2-3-11(13)16(26)22-18/h5-8H,2-4H2,1H3,(H,21,27)(H,20,22,26)
InChIKeyQKGZPIXGPJJNEB-UHFFFAOYSA-N
XLogP2.57
TPSA135.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.81
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-chloro-N-[5-methyl-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]-3-nitrobenzamide
CID 135551877
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
2-(4-chlorophenyl)-N-[5-methyl-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]acetamide
CID 135551909
3,5-dimethyl-N-[5-methyl-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]benzamide
CID 135551827
2,5-dimethyl-N-[5-methyl-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]furan-3-carboxamide
CID 136636545
2-chloro-N-[5-methyl-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]acetamide
CID 135551814
N-[5-methyl-2-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)pyrazol-3-yl]-2-methylsulfanylbenzamide
CID 137436427
N-[5-methyl-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]-2-oxochromene-3-carboxamide
CID 135551922
N-[5-methyl-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 136636543
4-chloro-N-[5-methyl-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]butanamide
CID 135551816
2,5-dichloro-N-[2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]benzamide
CID 135551527

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[5-methyl-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]-2-nitrobenzamide?
The IUPAC name of 5-chloro-N-[5-methyl-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]-2-nitrobenzamide (CID 135551875) is 5-chloro-N-[5-methyl-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]-2-nitrobenzamide.
What is the SMILES notation for 5-chloro-N-[5-methyl-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]-2-nitrobenzamide?
The canonical SMILES for 5-chloro-N-[5-methyl-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]-2-nitrobenzamide is Cc1cc(NC(=O)c2cc(Cl)ccc2[N+](=O)[O-])n(-c2nc3c(c(=O)[nH]2)CCC3)n1.
What is the InChIKey of 5-chloro-N-[5-methyl-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]-2-nitrobenzamide?
The InChIKey is QKGZPIXGPJJNEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN6O4/c1-9-7-15(21-17(27)12-8-10(19)5-6-14(12)25(28)29)24(23-9)18-20-13-4-2-3-11(13)16(26)22-18/h5-8H,2-4H2,1H3,(H,21,27)(H,20,22,26).
What are the key properties of 5-chloro-N-[5-methyl-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]-2-nitrobenzamide?
5-chloro-N-[5-methyl-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]-2-nitrobenzamide has a molecular weight of 414.81 g/mol, XLogP of 2.57, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[5-methyl-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]-2-nitrobenzamide is sourced from PubChem (CID 135551875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).