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

C12H11F2N7 — CID 102807099

IUPAC5-[1-(1,3-dimethylpyrazol-4-yl)tetrazol-5-yl]-2,4-difluoroaniline
SMILESCc1nn(C)cc1-n1nnnc1-c1cc(N)c(F)cc1F
InChIInChI=1S/C12H11F2N7/c1-6-11(5-20(2)17-6)21-12(16-18-19-21)7-3-10(15)9(14)4-8(7)13/h3-5H,15H2,1-2H3
InChIKeyFUZMHOJIHQXBEF-UHFFFAOYSA-N
MW291.27 g/mol
LogP1.23
Rot. Bonds2

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

5-[1-(1,3-dimethylpyrazol-4-yl)tetrazol-5-yl]-2,4-difluoroaniline (PubChem CID 102807099) has the molecular formula C12H11F2N7 and a molecular weight of 291.27 g/mol. Its IUPAC name is 5-[1-(1,3-dimethylpyrazol-4-yl)tetrazol-5-yl]-2,4-difluoroaniline.

Molecular Properties

Compound Name5-[1-(1,3-dimethylpyrazol-4-yl)tetrazol-5-yl]-2,4-difluoroaniline
PubChem CID102807099
Molecular FormulaC12H11F2N7
Molecular Weight291.27 g/mol
Exact Mass291.10
IUPAC Name5-[1-(1,3-dimethylpyrazol-4-yl)tetrazol-5-yl]-2,4-difluoroaniline
SMILESCc1nn(C)cc1-n1nnnc1-c1cc(N)c(F)cc1F
InChIInChI=1S/C12H11F2N7/c1-6-11(5-20(2)17-6)21-12(16-18-19-21)7-3-10(15)9(14)4-8(7)13/h3-5H,15H2,1-2H3
InChIKeyFUZMHOJIHQXBEF-UHFFFAOYSA-N
XLogP1.23
TPSA87.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 51.23
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-(1,3-dimethylpyrazol-4-yl)tetrazol-5-yl]aniline
CID 102807107
4-chloro-3-[1-(1,3-dimethylpyrazol-4-yl)tetrazol-5-yl]aniline
CID 102807097
5-[1-(2-ethoxyethyl)tetrazol-5-yl]-2,4-difluoroaniline
CID 61351435
5-[1-(2-fluorophenyl)tetrazol-5-yl]-2,4-dimethylaniline
CID 102706309
2,4-difluoro-5-[1-(4-methylcyclohexyl)tetrazol-5-yl]aniline
CID 61377002
2,4-difluoro-5-[1-(oxan-4-yl)tetrazol-5-yl]aniline
CID 61377030
2-[1-(2-fluorophenyl)tetrazol-5-yl]-4-methylaniline
CID 65454704
3-chloro-4-[1-(3-ethyl-1-methylpyrazol-4-yl)tetrazol-5-yl]aniline
CID 107464532
3-[1-(2,5-difluorophenyl)tetrazol-5-yl]-4-fluoroaniline
CID 61353651
1-(1,3-dimethylpyrazol-4-yl)-5-propan-2-yltriazol-4-amine
CID 102807714
3-[1-(2-fluoro-4-methylphenyl)tetrazol-5-yl]-2-methylaniline
CID 61376410
2-[1-(5-chloro-2-fluorophenyl)tetrazol-5-yl]aniline
CID 61353022

Frequently Asked Questions

What is the IUPAC name of 5-[1-(1,3-dimethylpyrazol-4-yl)tetrazol-5-yl]-2,4-difluoroaniline?
The IUPAC name of 5-[1-(1,3-dimethylpyrazol-4-yl)tetrazol-5-yl]-2,4-difluoroaniline (CID 102807099) is 5-[1-(1,3-dimethylpyrazol-4-yl)tetrazol-5-yl]-2,4-difluoroaniline.
What is the SMILES notation for 5-[1-(1,3-dimethylpyrazol-4-yl)tetrazol-5-yl]-2,4-difluoroaniline?
The canonical SMILES for 5-[1-(1,3-dimethylpyrazol-4-yl)tetrazol-5-yl]-2,4-difluoroaniline is Cc1nn(C)cc1-n1nnnc1-c1cc(N)c(F)cc1F.
What is the InChIKey of 5-[1-(1,3-dimethylpyrazol-4-yl)tetrazol-5-yl]-2,4-difluoroaniline?
The InChIKey is FUZMHOJIHQXBEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2N7/c1-6-11(5-20(2)17-6)21-12(16-18-19-21)7-3-10(15)9(14)4-8(7)13/h3-5H,15H2,1-2H3.
What are the key properties of 5-[1-(1,3-dimethylpyrazol-4-yl)tetrazol-5-yl]-2,4-difluoroaniline?
5-[1-(1,3-dimethylpyrazol-4-yl)tetrazol-5-yl]-2,4-difluoroaniline has a molecular weight of 291.27 g/mol, XLogP of 1.23, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(1,3-dimethylpyrazol-4-yl)tetrazol-5-yl]-2,4-difluoroaniline is sourced from PubChem (CID 102807099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).