5-methyl-3-(4-methyl-3-nitrophenyl)-1-propylpyrazole;5-methyl-3-(4-methyl-3-nitrophenyl)-1H-pyrazole;2-methyl-5-(5-methyl-1-propylpyrazol-3-yl)aniline

C39H47N9O4 — CID 157333565

IUPAC5-methyl-3-(4-methyl-3-nitrophenyl)-1-propylpyrazole;5-methyl-3-(4-methyl-3-nitrophenyl)-1H-pyrazole;2-methyl-5-(5-methyl-1-propylpyrazol-3-yl)aniline
SMILESCCCn1nc(-c2ccc(C)c(N)c2)cc1C.CCCn1nc(-c2ccc(C)c([N+](=O)[O-])c2)cc1C.Cc1cc(-c2ccc(C)c([N+](=O)[O-])c2)n[nH]1
InChIInChI=1S/C14H17N3O2.C14H19N3.C11H11N3O2/c1-4-7-16-11(3)8-13(15-16)12-6-5-10(2)14(9-12)17(18)19;1-4-7-17-11(3)8-14(16-17)12-6-5-10(2)13(15)9-12;1-7-3-4-9(6-11(7)14(15)16)10-5-8(2)12-13-10/h5-6,8-9H,4,7H2,1-3H3;5-6,8-9H,4,7,15H2,1-3H3;3-6H,1-2H3,(H,12,13)
InChIKeyBFOMSAZEEZJBFH-UHFFFAOYSA-N
MW705.86 g/mol
LogP9.25
Rot. Bonds9

About 5-methyl-3-(4-methyl-3-nitrophenyl)-1-propylpyrazole;5-methyl-3-(4-methyl-3-nitrophenyl)-1H-pyrazole;2-methyl-5-(5-methyl-1-propylpyrazol-3-yl)aniline

5-methyl-3-(4-methyl-3-nitrophenyl)-1-propylpyrazole;5-methyl-3-(4-methyl-3-nitrophenyl)-1H-pyrazole;2-methyl-5-(5-methyl-1-propylpyrazol-3-yl)aniline (PubChem CID 157333565) has the molecular formula C39H47N9O4 and a molecular weight of 705.86 g/mol. Its IUPAC name is 5-methyl-3-(4-methyl-3-nitrophenyl)-1-propylpyrazole;5-methyl-3-(4-methyl-3-nitrophenyl)-1H-pyrazole;2-methyl-5-(5-methyl-1-propylpyrazol-3-yl)aniline.

Molecular Properties

Compound Name5-methyl-3-(4-methyl-3-nitrophenyl)-1-propylpyrazole;5-methyl-3-(4-methyl-3-nitrophenyl)-1H-pyrazole;2-methyl-5-(5-methyl-1-propylpyrazol-3-yl)aniline
PubChem CID157333565
Molecular FormulaC39H47N9O4
Molecular Weight705.86 g/mol
Exact Mass705.38
IUPAC Name5-methyl-3-(4-methyl-3-nitrophenyl)-1-propylpyrazole;5-methyl-3-(4-methyl-3-nitrophenyl)-1H-pyrazole;2-methyl-5-(5-methyl-1-propylpyrazol-3-yl)aniline
SMILESCCCn1nc(-c2ccc(C)c(N)c2)cc1C.CCCn1nc(-c2ccc(C)c([N+](=O)[O-])c2)cc1C.Cc1cc(-c2ccc(C)c([N+](=O)[O-])c2)n[nH]1
InChIInChI=1S/C14H17N3O2.C14H19N3.C11H11N3O2/c1-4-7-16-11(3)8-13(15-16)12-6-5-10(2)14(9-12)17(18)19;1-4-7-17-11(3)8-14(16-17)12-6-5-10(2)13(15)9-12;1-7-3-4-9(6-11(7)14(15)16)10-5-8(2)12-13-10/h5-6,8-9H,4,7H2,1-3H3;5-6,8-9H,4,7,15H2,1-3H3;3-6H,1-2H3,(H,12,13)
InChIKeyBFOMSAZEEZJBFH-UHFFFAOYSA-N
XLogP9.25
TPSA176.62 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.86
LogP ≤ 59.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-N-[[4-[[2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-4-nitroanilino]methyl]cyclohexyl]methyl]-4-nitroaniline
CID 58691511
Tert-butyl-dimethyl-[2-[5-methyl-3-(4-methyl-3-nitrophenyl)pyrazol-1-yl]ethoxy]silane;5-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methylpyrazol-3-yl]-2-methylaniline
CID 67459027
5-methyl-3-(4-methyl-3-nitrophenyl)-1H-pyrazole;2-methyl-5-(5-methyl-1H-pyrazol-3-yl)aniline
CID 67460450
1-Benzyl-3-methylindazol-5-amine;1-benzyl-3-methyl-5-nitroindazole
CID 70283792
2-benzyl-5-nitroindazole;5-nitro-1H-indazole
CID 88334786
1-[[4-(5-methyl-1H-pyrazol-3-yl)phenyl]methyl]-5-nitro-2,3-dihydroindole
CID 90008532
ethane;1-[[4-(5-methyl-1H-pyrazol-3-yl)phenyl]methyl]-5-nitro-2,3-dihydroindole
CID 145658403
1-ethyl-3-fluorobenzene;1-[(3-fluorophenyl)methyl]indazol-5-amine;1-[(3-fluorophenyl)methyl]-5-nitroindazole;5-nitro-1H-indazole
CID 157270317
4-(3,3-Dimethylbut-1-ynyl)-1-methyl-5-(2-nitrophenyl)pyrazole;4-iodo-1-methyl-5-(2-nitrophenyl)pyrazole;methane;1-methyl-5-(2-nitrophenyl)pyrazole
CID 157300864
3-ethyl-1-(2-methoxyethyl)indazol-5-amine;3-ethyl-1-(2-methoxyethyl)-5-nitroindazole;3-ethyl-5-nitro-2H-indazole
CID 157436347
3-fluoro-1-(2-fluoroethyl)indazol-4-amine;3-fluoro-1-(2-fluoroethyl)-4-nitroindazole;3-fluoro-4-nitro-2H-indazole
CID 157622776
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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-(4-methyl-3-nitrophenyl)-1-propylpyrazole;5-methyl-3-(4-methyl-3-nitrophenyl)-1H-pyrazole;2-methyl-5-(5-methyl-1-propylpyrazol-3-yl)aniline?
The IUPAC name of 5-methyl-3-(4-methyl-3-nitrophenyl)-1-propylpyrazole;5-methyl-3-(4-methyl-3-nitrophenyl)-1H-pyrazole;2-methyl-5-(5-methyl-1-propylpyrazol-3-yl)aniline (CID 157333565) is 5-methyl-3-(4-methyl-3-nitrophenyl)-1-propylpyrazole;5-methyl-3-(4-methyl-3-nitrophenyl)-1H-pyrazole;2-methyl-5-(5-methyl-1-propylpyrazol-3-yl)aniline.
What is the SMILES notation for 5-methyl-3-(4-methyl-3-nitrophenyl)-1-propylpyrazole;5-methyl-3-(4-methyl-3-nitrophenyl)-1H-pyrazole;2-methyl-5-(5-methyl-1-propylpyrazol-3-yl)aniline?
The canonical SMILES for 5-methyl-3-(4-methyl-3-nitrophenyl)-1-propylpyrazole;5-methyl-3-(4-methyl-3-nitrophenyl)-1H-pyrazole;2-methyl-5-(5-methyl-1-propylpyrazol-3-yl)aniline is CCCn1nc(-c2ccc(C)c(N)c2)cc1C.CCCn1nc(-c2ccc(C)c([N+](=O)[O-])c2)cc1C.Cc1cc(-c2ccc(C)c([N+](=O)[O-])c2)n[nH]1.
What is the InChIKey of 5-methyl-3-(4-methyl-3-nitrophenyl)-1-propylpyrazole;5-methyl-3-(4-methyl-3-nitrophenyl)-1H-pyrazole;2-methyl-5-(5-methyl-1-propylpyrazol-3-yl)aniline?
The InChIKey is BFOMSAZEEZJBFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2.C14H19N3.C11H11N3O2/c1-4-7-16-11(3)8-13(15-16)12-6-5-10(2)14(9-12)17(18)19;1-4-7-17-11(3)8-14(16-17)12-6-5-10(2)13(15)9-12;1-7-3-4-9(6-11(7)14(15)16)10-5-8(2)12-13-10/h5-6,8-9H,4,7H2,1-3H3;5-6,8-9H,4,7,15H2,1-3H3;3-6H,1-2H3,(H,12,13).
What are the key properties of 5-methyl-3-(4-methyl-3-nitrophenyl)-1-propylpyrazole;5-methyl-3-(4-methyl-3-nitrophenyl)-1H-pyrazole;2-methyl-5-(5-methyl-1-propylpyrazol-3-yl)aniline?
5-methyl-3-(4-methyl-3-nitrophenyl)-1-propylpyrazole;5-methyl-3-(4-methyl-3-nitrophenyl)-1H-pyrazole;2-methyl-5-(5-methyl-1-propylpyrazol-3-yl)aniline has a molecular weight of 705.86 g/mol, XLogP of 9.25, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(4-methyl-3-nitrophenyl)-1-propylpyrazole;5-methyl-3-(4-methyl-3-nitrophenyl)-1H-pyrazole;2-methyl-5-(5-methyl-1-propylpyrazol-3-yl)aniline is sourced from PubChem (CID 157333565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).