5-methyl-2-(3-nitrophenyl)-4-(1-phenyltetrazol-5-yl)oxy-1H-pyrazol-3-one

C17H13N7O4 — CID 123277526

IUPAC5-methyl-2-(3-nitrophenyl)-4-(1-phenyltetrazol-5-yl)oxy-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2cccc([N+](=O)[O-])c2)c(=O)c1Oc1nnnn1-c1ccccc1
InChIInChI=1S/C17H13N7O4/c1-11-15(28-17-18-20-21-23(17)12-6-3-2-4-7-12)16(25)22(19-11)13-8-5-9-14(10-13)24(26)27/h2-10,19H,1H3
InChIKeyYQQIGXCQERNHGK-UHFFFAOYSA-N
MW379.34 g/mol
LogP2.15
Rot. Bonds5

About 5-methyl-2-(3-nitrophenyl)-4-(1-phenyltetrazol-5-yl)oxy-1H-pyrazol-3-one

5-methyl-2-(3-nitrophenyl)-4-(1-phenyltetrazol-5-yl)oxy-1H-pyrazol-3-one (PubChem CID 123277526) has the molecular formula C17H13N7O4 and a molecular weight of 379.34 g/mol. Its IUPAC name is 5-methyl-2-(3-nitrophenyl)-4-(1-phenyltetrazol-5-yl)oxy-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-methyl-2-(3-nitrophenyl)-4-(1-phenyltetrazol-5-yl)oxy-1H-pyrazol-3-one
PubChem CID123277526
Molecular FormulaC17H13N7O4
Molecular Weight379.34 g/mol
Exact Mass379.10
IUPAC Name5-methyl-2-(3-nitrophenyl)-4-(1-phenyltetrazol-5-yl)oxy-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2cccc([N+](=O)[O-])c2)c(=O)c1Oc1nnnn1-c1ccccc1
InChIInChI=1S/C17H13N7O4/c1-11-15(28-17-18-20-21-23(17)12-6-3-2-4-7-12)16(25)22(19-11)13-8-5-9-14(10-13)24(26)27/h2-10,19H,1H3
InChIKeyYQQIGXCQERNHGK-UHFFFAOYSA-N
XLogP2.15
TPSA133.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.34
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

5-(3-nitrophenoxy)-1-phenyltetrazole
CID 2833287
6-nitro-3-phenyl-1,2,3-benzotriazin-4-one
CID 91824463
2-[(S)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-(3-nitrophenyl)methyl]propanedinitrile
CID 1424259
5-methyl-4-[(1R)-2-nitro-1-(3-nitrophenyl)ethyl]-2-phenyl-1H-pyrazol-3-one
CID 71814704
5-(1-chloroethyl)-1-(3-nitrophenyl)tetrazole
CID 103084320
5-[(3-nitrophenyl)methylsulfonyl]-1-phenyltetrazole
CID 146319143
5-ethyl-2-(3-nitrophenyl)-1H-pyrazole-3-thione
CID 62409459
(1-phenyltetrazol-5-yl)methyl 3-nitrobenzoate
CID 27687882
N'-(4-nitrophenyl)-N-[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]ethane-1,2-diamine
CID 17212362
5-(4-bromo-3,5-dimethylphenoxy)-1-phenyltetrazole
CID 107724421
7-(1-phenyltetrazol-5-yl)oxy-1,2-dihydroindol-3-one
CID 70472017
1-(3-nitrophenyl)-3-phenylimidazol-2-one
CID 102084905

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(3-nitrophenyl)-4-(1-phenyltetrazol-5-yl)oxy-1H-pyrazol-3-one?
The IUPAC name of 5-methyl-2-(3-nitrophenyl)-4-(1-phenyltetrazol-5-yl)oxy-1H-pyrazol-3-one (CID 123277526) is 5-methyl-2-(3-nitrophenyl)-4-(1-phenyltetrazol-5-yl)oxy-1H-pyrazol-3-one.
What is the SMILES notation for 5-methyl-2-(3-nitrophenyl)-4-(1-phenyltetrazol-5-yl)oxy-1H-pyrazol-3-one?
The canonical SMILES for 5-methyl-2-(3-nitrophenyl)-4-(1-phenyltetrazol-5-yl)oxy-1H-pyrazol-3-one is Cc1[nH]n(-c2cccc([N+](=O)[O-])c2)c(=O)c1Oc1nnnn1-c1ccccc1.
What is the InChIKey of 5-methyl-2-(3-nitrophenyl)-4-(1-phenyltetrazol-5-yl)oxy-1H-pyrazol-3-one?
The InChIKey is YQQIGXCQERNHGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N7O4/c1-11-15(28-17-18-20-21-23(17)12-6-3-2-4-7-12)16(25)22(19-11)13-8-5-9-14(10-13)24(26)27/h2-10,19H,1H3.
What are the key properties of 5-methyl-2-(3-nitrophenyl)-4-(1-phenyltetrazol-5-yl)oxy-1H-pyrazol-3-one?
5-methyl-2-(3-nitrophenyl)-4-(1-phenyltetrazol-5-yl)oxy-1H-pyrazol-3-one has a molecular weight of 379.34 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(3-nitrophenyl)-4-(1-phenyltetrazol-5-yl)oxy-1H-pyrazol-3-one is sourced from PubChem (CID 123277526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).