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

C12H12ClN7 — CID 102807097

IUPAC4-chloro-3-[1-(1,3-dimethylpyrazol-4-yl)tetrazol-5-yl]aniline
SMILESCc1nn(C)cc1-n1nnnc1-c1cc(N)ccc1Cl
InChIInChI=1S/C12H12ClN7/c1-7-11(6-19(2)16-7)20-12(15-17-18-20)9-5-8(14)3-4-10(9)13/h3-6H,14H2,1-2H3
InChIKeyBLLYZFJPYJORIW-UHFFFAOYSA-N
MW289.73 g/mol
LogP1.61
Rot. Bonds2

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

4-chloro-3-[1-(1,3-dimethylpyrazol-4-yl)tetrazol-5-yl]aniline (PubChem CID 102807097) has the molecular formula C12H12ClN7 and a molecular weight of 289.73 g/mol. Its IUPAC name is 4-chloro-3-[1-(1,3-dimethylpyrazol-4-yl)tetrazol-5-yl]aniline.

Molecular Properties

Compound Name4-chloro-3-[1-(1,3-dimethylpyrazol-4-yl)tetrazol-5-yl]aniline
PubChem CID102807097
Molecular FormulaC12H12ClN7
Molecular Weight289.73 g/mol
Exact Mass289.08
IUPAC Name4-chloro-3-[1-(1,3-dimethylpyrazol-4-yl)tetrazol-5-yl]aniline
SMILESCc1nn(C)cc1-n1nnnc1-c1cc(N)ccc1Cl
InChIInChI=1S/C12H12ClN7/c1-7-11(6-19(2)16-7)20-12(15-17-18-20)9-5-8(14)3-4-10(9)13/h3-6H,14H2,1-2H3
InChIKeyBLLYZFJPYJORIW-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

4-chloro-3-[1-(2,5-dichlorophenyl)tetrazol-5-yl]aniline
CID 61353052
2-chloro-3-[1-(1,3-dimethylpyrazol-4-yl)tetrazol-5-yl]aniline
CID 102807107
4-chloro-3-[1-(1-methylpyrazol-4-yl)tetrazol-5-yl]aniline
CID 79779855
4-chloro-3-[1-(2,5-dimethylphenyl)tetrazol-5-yl]aniline
CID 61351461
4-chloro-3-[1-(4-chloro-2-methylphenyl)tetrazol-5-yl]aniline
CID 61352885
3-chloro-4-[1-(3-ethyl-1-methylpyrazol-4-yl)tetrazol-5-yl]aniline
CID 107464532
3-[1-(2-bromo-4-methylphenyl)tetrazol-5-yl]-4-chloroaniline
CID 61353857
4-chloro-3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]aniline
CID 61378928
5-[1-(1,3-dimethylpyrazol-4-yl)tetrazol-5-yl]-2,4-difluoroaniline
CID 102807099
4-chloro-3-[1-(2,6-dichlorophenyl)tetrazol-5-yl]aniline
CID 65499079
3-[1-(4-bromophenyl)tetrazol-5-yl]-4-chloroaniline
CID 61377193
4-bromo-3-[1-(2-chloro-5-methylphenyl)tetrazol-5-yl]aniline
CID 107638770

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[1-(1,3-dimethylpyrazol-4-yl)tetrazol-5-yl]aniline?
The IUPAC name of 4-chloro-3-[1-(1,3-dimethylpyrazol-4-yl)tetrazol-5-yl]aniline (CID 102807097) is 4-chloro-3-[1-(1,3-dimethylpyrazol-4-yl)tetrazol-5-yl]aniline.
What is the SMILES notation for 4-chloro-3-[1-(1,3-dimethylpyrazol-4-yl)tetrazol-5-yl]aniline?
The canonical SMILES for 4-chloro-3-[1-(1,3-dimethylpyrazol-4-yl)tetrazol-5-yl]aniline is Cc1nn(C)cc1-n1nnnc1-c1cc(N)ccc1Cl.
What is the InChIKey of 4-chloro-3-[1-(1,3-dimethylpyrazol-4-yl)tetrazol-5-yl]aniline?
The InChIKey is BLLYZFJPYJORIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN7/c1-7-11(6-19(2)16-7)20-12(15-17-18-20)9-5-8(14)3-4-10(9)13/h3-6H,14H2,1-2H3.
What are the key properties of 4-chloro-3-[1-(1,3-dimethylpyrazol-4-yl)tetrazol-5-yl]aniline?
4-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 4-chloro-3-[1-(1,3-dimethylpyrazol-4-yl)tetrazol-5-yl]aniline is sourced from PubChem (CID 102807097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).