4-[[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-6-methyl-5-nitropyrimidin-4-yl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one

C27H27N9O4 — CID 3119599

IUPAC4-[[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-6-methyl-5-nitropyrimidin-4-yl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1nc(Nc2c(C)n(C)n(-c3ccccc3)c2=O)nc(Nc2c(C)n(C)n(-c3ccccc3)c2=O)c1[N+](=O)[O-]
InChIInChI=1S/C27H27N9O4/c1-16-23(36(39)40)24(29-21-17(2)32(4)34(25(21)37)19-12-8-6-9-13-19)31-27(28-16)30-22-18(3)33(5)35(26(22)38)20-14-10-7-11-15-20/h6-15H,1-5H3,(H2,28,29,30,31)
InChIKeyIMJIYTPHJNFWIJ-UHFFFAOYSA-N
MW541.57 g/mol
LogP3.78
Rot. Bonds7

About 4-[[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-6-methyl-5-nitropyrimidin-4-yl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one

4-[[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-6-methyl-5-nitropyrimidin-4-yl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 3119599) has the molecular formula C27H27N9O4 and a molecular weight of 541.57 g/mol. Its IUPAC name is 4-[[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-6-methyl-5-nitropyrimidin-4-yl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-6-methyl-5-nitropyrimidin-4-yl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
PubChem CID3119599
Molecular FormulaC27H27N9O4
Molecular Weight541.57 g/mol
Exact Mass541.22
IUPAC Name4-[[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-6-methyl-5-nitropyrimidin-4-yl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1nc(Nc2c(C)n(C)n(-c3ccccc3)c2=O)nc(Nc2c(C)n(C)n(-c3ccccc3)c2=O)c1[N+](=O)[O-]
InChIInChI=1S/C27H27N9O4/c1-16-23(36(39)40)24(29-21-17(2)32(4)34(25(21)37)19-12-8-6-9-13-19)31-27(28-16)30-22-18(3)33(5)35(26(22)38)20-14-10-7-11-15-20/h6-15H,1-5H3,(H2,28,29,30,31)
InChIKeyIMJIYTPHJNFWIJ-UHFFFAOYSA-N
XLogP3.78
TPSA146.84 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.57
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 4-[[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-6-methyl-5-nitropyrimidin-4-yl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one with MolForge

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Related Compounds

4-[(3,5-dinitro-4-pyridinyl)amino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 21234155
6-methyl-5-nitro-2-N,4-N-dipyridin-2-ylpyrimidine-2,4-diamine
CID 4657246
3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1H-quinoxalin-2-one
CID 102219110
4-[[5-[(1,3-dimethyl-5-oxo-2-phenylpyrazol-4-yl)amino]-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 1401387
6-methyl-2-N,4-N-bis(2-methylphenyl)-5-nitropyrimidine-2,4-diamine
CID 3119600
1,5-dimethyl-2-phenyl-4-[[3-(4-phenylpiperazin-1-yl)quinoxalin-2-yl]amino]pyrazol-3-one
CID 1349138
4-[[3-(3,4-dichloroanilino)quinoxalin-2-yl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 23824939
CID 175754430
CID 175754430
2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
CID 1019735
2-N,4-N-bis(2-methoxyphenyl)-6-methyl-5-nitropyrimidine-2,4-diamine
CID 2852163
1-[4-[(4-anilino-6-methyl-5-nitropyrimidin-2-yl)amino]phenyl]ethanone
CID 3387351
4-[[4-(4-chlorophenyl)phthalazin-1-yl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 23938091

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-6-methyl-5-nitropyrimidin-4-yl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-6-methyl-5-nitropyrimidin-4-yl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 3119599) is 4-[[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-6-methyl-5-nitropyrimidin-4-yl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-6-methyl-5-nitropyrimidin-4-yl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-6-methyl-5-nitropyrimidin-4-yl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one is Cc1nc(Nc2c(C)n(C)n(-c3ccccc3)c2=O)nc(Nc2c(C)n(C)n(-c3ccccc3)c2=O)c1[N+](=O)[O-].
What is the InChIKey of 4-[[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-6-methyl-5-nitropyrimidin-4-yl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The InChIKey is IMJIYTPHJNFWIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N9O4/c1-16-23(36(39)40)24(29-21-17(2)32(4)34(25(21)37)19-12-8-6-9-13-19)31-27(28-16)30-22-18(3)33(5)35(26(22)38)20-14-10-7-11-15-20/h6-15H,1-5H3,(H2,28,29,30,31).
What are the key properties of 4-[[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-6-methyl-5-nitropyrimidin-4-yl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one?
4-[[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-6-methyl-5-nitropyrimidin-4-yl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 541.57 g/mol, XLogP of 3.78, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-6-methyl-5-nitropyrimidin-4-yl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 3119599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).