5-(3-chloro-1-methylpyrazol-4-yl)-1-[(4-nitrophenyl)methyl]-2,3-dihydrotetrazole

C12H12ClN7O2 — CID 90033024

IUPAC5-(3-chloro-1-methylpyrazol-4-yl)-1-[(4-nitrophenyl)methyl]-2,3-dihydrotetrazole
SMILESCn1cc(C2=NNNN2Cc2ccc([N+](=O)[O-])cc2)c(Cl)n1
InChIInChI=1S/C12H12ClN7O2/c1-18-7-10(11(13)15-18)12-14-16-17-19(12)6-8-2-4-9(5-3-8)20(21)22/h2-5,7,16-17H,6H2,1H3
InChIKeyGQXTUJZDTRTPQW-UHFFFAOYSA-N
MW321.73 g/mol
LogP1.17
Rot. Bonds4

About 5-(3-chloro-1-methylpyrazol-4-yl)-1-[(4-nitrophenyl)methyl]-2,3-dihydrotetrazole

5-(3-chloro-1-methylpyrazol-4-yl)-1-[(4-nitrophenyl)methyl]-2,3-dihydrotetrazole (PubChem CID 90033024) has the molecular formula C12H12ClN7O2 and a molecular weight of 321.73 g/mol. Its IUPAC name is 5-(3-chloro-1-methylpyrazol-4-yl)-1-[(4-nitrophenyl)methyl]-2,3-dihydrotetrazole.

Molecular Properties

Compound Name5-(3-chloro-1-methylpyrazol-4-yl)-1-[(4-nitrophenyl)methyl]-2,3-dihydrotetrazole
PubChem CID90033024
Molecular FormulaC12H12ClN7O2
Molecular Weight321.73 g/mol
Exact Mass321.07
IUPAC Name5-(3-chloro-1-methylpyrazol-4-yl)-1-[(4-nitrophenyl)methyl]-2,3-dihydrotetrazole
SMILESCn1cc(C2=NNNN2Cc2ccc([N+](=O)[O-])cc2)c(Cl)n1
InChIInChI=1S/C12H12ClN7O2/c1-18-7-10(11(13)15-18)12-14-16-17-19(12)6-8-2-4-9(5-3-8)20(21)22/h2-5,7,16-17H,6H2,1H3
InChIKeyGQXTUJZDTRTPQW-UHFFFAOYSA-N
XLogP1.17
TPSA100.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.73
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

2-(4-fluorophenyl)-4-[1-[(4-nitrophenyl)methyl]-2,3-dihydrotetrazol-5-yl]-1H-pyrazole-3-thione
CID 90028911
3,4,5-trimethyl-1-[(4-nitrophenyl)methyl]pyrazole
CID 174704282
4-(2-chloro-5-nitrophenyl)-1-methylpyrazol-3-amine
CID 157037280
2-[(4-nitrophenyl)methyl]-5-(4-propan-2-ylphenyl)tetrazole
CID 8642868
4-[2-(4-nitrophenyl)ethyl]-1,2,4-triazole
CID 86098607
1-[1-[(4-nitrophenyl)methyl]triazol-4-yl]ethanamine
CID 114419595
6-chloro-5-methoxy-3-[2-(4-nitrophenyl)ethyl]pyrimidin-4-one
CID 114585486
5-carbamoyl-1-[(4-nitrophenyl)methyl]-2H-imidazol-2-ylium-4-olate
CID 88715429
N-[(2-methyltetrazol-5-yl)methyl]-1-(4-nitrophenyl)methanamine
CID 107042182
1,4,7,10-tetrakis[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 102293980
N,N'-bis[2-(4-tert-butyl-1-methylpyrazol-3-yl)-4-nitrophenyl]-2,2-dimethylpropane-1,3-diamine
CID 89283886
3-[(S)-methylsulfinyl]-4-[2-(4-nitrophenyl)ethyl]-1,2,4-triazole
CID 95623173

Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-1-methylpyrazol-4-yl)-1-[(4-nitrophenyl)methyl]-2,3-dihydrotetrazole?
The IUPAC name of 5-(3-chloro-1-methylpyrazol-4-yl)-1-[(4-nitrophenyl)methyl]-2,3-dihydrotetrazole (CID 90033024) is 5-(3-chloro-1-methylpyrazol-4-yl)-1-[(4-nitrophenyl)methyl]-2,3-dihydrotetrazole.
What is the SMILES notation for 5-(3-chloro-1-methylpyrazol-4-yl)-1-[(4-nitrophenyl)methyl]-2,3-dihydrotetrazole?
The canonical SMILES for 5-(3-chloro-1-methylpyrazol-4-yl)-1-[(4-nitrophenyl)methyl]-2,3-dihydrotetrazole is Cn1cc(C2=NNNN2Cc2ccc([N+](=O)[O-])cc2)c(Cl)n1.
What is the InChIKey of 5-(3-chloro-1-methylpyrazol-4-yl)-1-[(4-nitrophenyl)methyl]-2,3-dihydrotetrazole?
The InChIKey is GQXTUJZDTRTPQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN7O2/c1-18-7-10(11(13)15-18)12-14-16-17-19(12)6-8-2-4-9(5-3-8)20(21)22/h2-5,7,16-17H,6H2,1H3.
What are the key properties of 5-(3-chloro-1-methylpyrazol-4-yl)-1-[(4-nitrophenyl)methyl]-2,3-dihydrotetrazole?
5-(3-chloro-1-methylpyrazol-4-yl)-1-[(4-nitrophenyl)methyl]-2,3-dihydrotetrazole has a molecular weight of 321.73 g/mol, XLogP of 1.17, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-1-methylpyrazol-4-yl)-1-[(4-nitrophenyl)methyl]-2,3-dihydrotetrazole is sourced from PubChem (CID 90033024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).