2-chloro-3-[1-(1,3-dimethylpyrazol-4-yl)tetrazol-5-yl]aniline

C12H12ClN7 — CID 102807107

IUPAC2-chloro-3-[1-(1,3-dimethylpyrazol-4-yl)tetrazol-5-yl]aniline
SMILESCc1nn(C)cc1-n1nnnc1-c1cccc(N)c1Cl
InChIInChI=1S/C12H12ClN7/c1-7-10(6-19(2)16-7)20-12(15-17-18-20)8-4-3-5-9(14)11(8)13/h3-6H,14H2,1-2H3
InChIKeySSBSBTKNHCULQY-UHFFFAOYSA-N
MW289.73 g/mol
LogP1.61
Rot. Bonds2

About 2-chloro-3-[1-(1,3-dimethylpyrazol-4-yl)tetrazol-5-yl]aniline

2-chloro-3-[1-(1,3-dimethylpyrazol-4-yl)tetrazol-5-yl]aniline (PubChem CID 102807107) has the molecular formula C12H12ClN7 and a molecular weight of 289.73 g/mol. Its IUPAC name is 2-chloro-3-[1-(1,3-dimethylpyrazol-4-yl)tetrazol-5-yl]aniline.

Molecular Properties

Compound Name2-chloro-3-[1-(1,3-dimethylpyrazol-4-yl)tetrazol-5-yl]aniline
PubChem CID102807107
Molecular FormulaC12H12ClN7
Molecular Weight289.73 g/mol
Exact Mass289.08
IUPAC Name2-chloro-3-[1-(1,3-dimethylpyrazol-4-yl)tetrazol-5-yl]aniline
SMILESCc1nn(C)cc1-n1nnnc1-c1cccc(N)c1Cl
InChIInChI=1S/C12H12ClN7/c1-7-10(6-19(2)16-7)20-12(15-17-18-20)8-4-3-5-9(14)11(8)13/h3-6H,14H2,1-2H3
InChIKeySSBSBTKNHCULQY-UHFFFAOYSA-N
XLogP1.61
TPSA87.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.73
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-chloro-3-[1-(2-chlorophenyl)tetrazol-5-yl]aniline
CID 115936191
2-chloro-3-[1-(1-methylpyrazol-4-yl)tetrazol-5-yl]aniline
CID 112580511
4-chloro-3-[1-(1,3-dimethylpyrazol-4-yl)tetrazol-5-yl]aniline
CID 102807097
2-chloro-3-[1-(4-fluoro-2-methylphenyl)tetrazol-5-yl]aniline
CID 115936179
2-chloro-3-[1-(3,5-dimethylphenyl)tetrazol-5-yl]aniline
CID 115936198
5-[1-(1,3-dimethylpyrazol-4-yl)tetrazol-5-yl]-2,4-difluoroaniline
CID 102807099
2-chloro-3-[1-(3-methylphenyl)tetrazol-5-yl]aniline
CID 115936201
2-chloro-3-[1-(2,5-difluorophenyl)tetrazol-5-yl]aniline
CID 115936164
2-chloro-3-[1-(3,4-dichlorophenyl)tetrazol-5-yl]aniline
CID 115936156
2-chloro-3-[1-(4-chloro-3-fluorophenyl)tetrazol-5-yl]aniline
CID 115936231
2-[1-(2,4,5-trichlorophenyl)tetrazol-5-yl]aniline
CID 61351820
3-chloro-4-[1-(3-ethyl-1-methylpyrazol-4-yl)tetrazol-5-yl]aniline
CID 107464532

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[1-(1,3-dimethylpyrazol-4-yl)tetrazol-5-yl]aniline?
The IUPAC name of 2-chloro-3-[1-(1,3-dimethylpyrazol-4-yl)tetrazol-5-yl]aniline (CID 102807107) is 2-chloro-3-[1-(1,3-dimethylpyrazol-4-yl)tetrazol-5-yl]aniline.
What is the SMILES notation for 2-chloro-3-[1-(1,3-dimethylpyrazol-4-yl)tetrazol-5-yl]aniline?
The canonical SMILES for 2-chloro-3-[1-(1,3-dimethylpyrazol-4-yl)tetrazol-5-yl]aniline is Cc1nn(C)cc1-n1nnnc1-c1cccc(N)c1Cl.
What is the InChIKey of 2-chloro-3-[1-(1,3-dimethylpyrazol-4-yl)tetrazol-5-yl]aniline?
The InChIKey is SSBSBTKNHCULQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN7/c1-7-10(6-19(2)16-7)20-12(15-17-18-20)8-4-3-5-9(14)11(8)13/h3-6H,14H2,1-2H3.
What are the key properties of 2-chloro-3-[1-(1,3-dimethylpyrazol-4-yl)tetrazol-5-yl]aniline?
2-chloro-3-[1-(1,3-dimethylpyrazol-4-yl)tetrazol-5-yl]aniline has a molecular weight of 289.73 g/mol, XLogP of 1.61, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[1-(1,3-dimethylpyrazol-4-yl)tetrazol-5-yl]aniline is sourced from PubChem (CID 102807107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).