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

C18H16N6O4 — CID 135551869

IUPACN-[5-methyl-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]-3-nitrobenzamide
SMILESCc1cc(NC(=O)c2cccc([N+](=O)[O-])c2)n(-c2nc3c(c(=O)[nH]2)CCC3)n1
InChIInChI=1S/C18H16N6O4/c1-10-8-15(20-16(25)11-4-2-5-12(9-11)24(27)28)23(22-10)18-19-14-7-3-6-13(14)17(26)21-18/h2,4-5,8-9H,3,6-7H2,1H3,(H,20,25)(H,19,21,26)
InChIKeyQUIVSAIOLKCJER-UHFFFAOYSA-N
MW380.36 g/mol
LogP1.91
Rot. Bonds4

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

N-[5-methyl-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]-3-nitrobenzamide (PubChem CID 135551869) has the molecular formula C18H16N6O4 and a molecular weight of 380.36 g/mol. Its IUPAC name is N-[5-methyl-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[5-methyl-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]-3-nitrobenzamide
PubChem CID135551869
Molecular FormulaC18H16N6O4
Molecular Weight380.36 g/mol
Exact Mass380.12
IUPAC NameN-[5-methyl-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]-3-nitrobenzamide
SMILESCc1cc(NC(=O)c2cccc([N+](=O)[O-])c2)n(-c2nc3c(c(=O)[nH]2)CCC3)n1
InChIInChI=1S/C18H16N6O4/c1-10-8-15(20-16(25)11-4-2-5-12(9-11)24(27)28)23(22-10)18-19-14-7-3-6-13(14)17(26)21-18/h2,4-5,8-9H,3,6-7H2,1H3,(H,20,25)(H,19,21,26)
InChIKeyQUIVSAIOLKCJER-UHFFFAOYSA-N
XLogP1.91
TPSA135.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.36
LogP ≤ 51.91
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[5-methyl-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]-4-nitrobenzamide
CID 135551873
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-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-3-yl]-3-nitrobenzamide
CID 135870144
3,5-dimethyl-N-[5-methyl-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]benzamide
CID 135551827
5-chloro-N-[5-methyl-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]-2-nitrobenzamide
CID 135551875
N-[5-methyl-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]-2-(trifluoromethyl)benzamide
CID 135551878
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]-5-phenyl-1,2-oxazole-3-carboxamide
CID 136636543
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
N-[5-methyl-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]-2-oxochromene-3-carboxamide
CID 135551922
4-chloro-N-[5-methyl-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]butanamide
CID 135551816
cis-(1S,2R)-2-[[5-methyl-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]carbamoyl]cyclohexane-1-carboxylate
CID 135551948

Frequently Asked Questions

What is the IUPAC name of N-[5-methyl-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]-3-nitrobenzamide?
The IUPAC name of N-[5-methyl-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]-3-nitrobenzamide (CID 135551869) is N-[5-methyl-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]-3-nitrobenzamide.
What is the SMILES notation for N-[5-methyl-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]-3-nitrobenzamide?
The canonical SMILES for N-[5-methyl-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]-3-nitrobenzamide is Cc1cc(NC(=O)c2cccc([N+](=O)[O-])c2)n(-c2nc3c(c(=O)[nH]2)CCC3)n1.
What is the InChIKey of N-[5-methyl-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]-3-nitrobenzamide?
The InChIKey is QUIVSAIOLKCJER-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O4/c1-10-8-15(20-16(25)11-4-2-5-12(9-11)24(27)28)23(22-10)18-19-14-7-3-6-13(14)17(26)21-18/h2,4-5,8-9H,3,6-7H2,1H3,(H,20,25)(H,19,21,26).
What are the key properties of N-[5-methyl-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]-3-nitrobenzamide?
N-[5-methyl-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]-3-nitrobenzamide has a molecular weight of 380.36 g/mol, XLogP of 1.91, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-methyl-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]-3-nitrobenzamide is sourced from PubChem (CID 135551869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).