4-chloro-N-[5-methyl-2-(6-oxo-4-propyl-1H-pyrimidin-2-yl)pyrazol-3-yl]-3-nitrobenzamide

C18H17ClN6O4 — CID 86261849

IUPAC4-chloro-N-[5-methyl-2-(6-oxo-4-propyl-1H-pyrimidin-2-yl)pyrazol-3-yl]-3-nitrobenzamide
SMILESCCCc1cc(=O)[nH]c(-n2nc(C)cc2NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C18H17ClN6O4/c1-3-4-12-9-16(26)22-18(20-12)24-15(7-10(2)23-24)21-17(27)11-5-6-13(19)14(8-11)25(28)29/h5-9H,3-4H2,1-2H3,(H,21,27)(H,20,22,26)
InChIKeyPVEUZMVDZFOFSJ-UHFFFAOYSA-N
MW416.83 g/mol
LogP3.03
Rot. Bonds6

About 4-chloro-N-[5-methyl-2-(6-oxo-4-propyl-1H-pyrimidin-2-yl)pyrazol-3-yl]-3-nitrobenzamide

4-chloro-N-[5-methyl-2-(6-oxo-4-propyl-1H-pyrimidin-2-yl)pyrazol-3-yl]-3-nitrobenzamide (PubChem CID 86261849) has the molecular formula C18H17ClN6O4 and a molecular weight of 416.83 g/mol. Its IUPAC name is 4-chloro-N-[5-methyl-2-(6-oxo-4-propyl-1H-pyrimidin-2-yl)pyrazol-3-yl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-[5-methyl-2-(6-oxo-4-propyl-1H-pyrimidin-2-yl)pyrazol-3-yl]-3-nitrobenzamide
PubChem CID86261849
Molecular FormulaC18H17ClN6O4
Molecular Weight416.83 g/mol
Exact Mass416.10
IUPAC Name4-chloro-N-[5-methyl-2-(6-oxo-4-propyl-1H-pyrimidin-2-yl)pyrazol-3-yl]-3-nitrobenzamide
SMILESCCCc1cc(=O)[nH]c(-n2nc(C)cc2NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C18H17ClN6O4/c1-3-4-12-9-16(26)22-18(20-12)24-15(7-10(2)23-24)21-17(27)11-5-6-13(19)14(8-11)25(28)29/h5-9H,3-4H2,1-2H3,(H,21,27)(H,20,22,26)
InChIKeyPVEUZMVDZFOFSJ-UHFFFAOYSA-N
XLogP3.03
TPSA135.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.83
LogP ≤ 53.03
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

3-nitro-N-(1,3-diphenyl-1H-pyrazol-5-yl)benzamide
CID 11625160
3-chloro-N-[1-(4-ethyl-6-oxo-1,6-dihydropyrimidin-2-yl)-3-methyl-1H-pyrazol-5-yl]benzamide
CID 135753078
4-chloro-N-[1-(4-ethyl-6-oxo-1,6-dihydropyrimidin-2-yl)-3-methyl-1H-pyrazol-5-yl]benzamide
CID 135753079
2,4-dichloro-N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)benzamide
CID 5121984
4-Chloro-N-(2,5-diphenyl-2H-pyrazol-3-yl)-benzamide
CID 342596
(4-Chloro-phenyl)-(3-methyl-5-phenylamino-pyrazol-1-yl)-methanone
CID 811890
N-(5-methyl-2-phenylpyrazol-3-yl)-3,5-dinitrobenzamide
CID 2337502
4-nitro-N-(1-(2-chlorophenyl)-3-phenyl-1H-pyrazol-5-yl)benzamide
CID 11524566
N-(1-(2-chlorophenyl)-3-phenyl-1H-pyrazol-3-yl)benzamide
CID 11624955
3,5-dinitro-N-(1,3-diphenyl-1H-pyrazol-5-yl)benzamide
CID 11626104
1-(4-chlorophenyl)-N-(3-methyl-1-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)-1H-pyrazol-5-yl)cyclopentanecarboxamide
CID 135752976
4-chloro-N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)benzamide
CID 735950

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[5-methyl-2-(6-oxo-4-propyl-1H-pyrimidin-2-yl)pyrazol-3-yl]-3-nitrobenzamide?
The IUPAC name of 4-chloro-N-[5-methyl-2-(6-oxo-4-propyl-1H-pyrimidin-2-yl)pyrazol-3-yl]-3-nitrobenzamide (CID 86261849) is 4-chloro-N-[5-methyl-2-(6-oxo-4-propyl-1H-pyrimidin-2-yl)pyrazol-3-yl]-3-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-[5-methyl-2-(6-oxo-4-propyl-1H-pyrimidin-2-yl)pyrazol-3-yl]-3-nitrobenzamide?
The canonical SMILES for 4-chloro-N-[5-methyl-2-(6-oxo-4-propyl-1H-pyrimidin-2-yl)pyrazol-3-yl]-3-nitrobenzamide is CCCc1cc(=O)[nH]c(-n2nc(C)cc2NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)n1.
What is the InChIKey of 4-chloro-N-[5-methyl-2-(6-oxo-4-propyl-1H-pyrimidin-2-yl)pyrazol-3-yl]-3-nitrobenzamide?
The InChIKey is PVEUZMVDZFOFSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN6O4/c1-3-4-12-9-16(26)22-18(20-12)24-15(7-10(2)23-24)21-17(27)11-5-6-13(19)14(8-11)25(28)29/h5-9H,3-4H2,1-2H3,(H,21,27)(H,20,22,26).
What are the key properties of 4-chloro-N-[5-methyl-2-(6-oxo-4-propyl-1H-pyrimidin-2-yl)pyrazol-3-yl]-3-nitrobenzamide?
4-chloro-N-[5-methyl-2-(6-oxo-4-propyl-1H-pyrimidin-2-yl)pyrazol-3-yl]-3-nitrobenzamide has a molecular weight of 416.83 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[5-methyl-2-(6-oxo-4-propyl-1H-pyrimidin-2-yl)pyrazol-3-yl]-3-nitrobenzamide is sourced from PubChem (CID 86261849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).