3-chloro-4-[1-(3-ethyl-1-methylpyrazol-4-yl)tetrazol-5-yl]aniline

C13H14ClN7 — CID 107464532

IUPAC3-chloro-4-[1-(3-ethyl-1-methylpyrazol-4-yl)tetrazol-5-yl]aniline
SMILESCCc1nn(C)cc1-n1nnnc1-c1ccc(N)cc1Cl
InChIInChI=1S/C13H14ClN7/c1-3-11-12(7-20(2)17-11)21-13(16-18-19-21)9-5-4-8(15)6-10(9)14/h4-7H,3,15H2,1-2H3
InChIKeyFLNVTXARXQYZET-UHFFFAOYSA-N
MW303.76 g/mol
LogP1.86
Rot. Bonds3

About 3-chloro-4-[1-(3-ethyl-1-methylpyrazol-4-yl)tetrazol-5-yl]aniline

3-chloro-4-[1-(3-ethyl-1-methylpyrazol-4-yl)tetrazol-5-yl]aniline (PubChem CID 107464532) has the molecular formula C13H14ClN7 and a molecular weight of 303.76 g/mol. Its IUPAC name is 3-chloro-4-[1-(3-ethyl-1-methylpyrazol-4-yl)tetrazol-5-yl]aniline.

Molecular Properties

Compound Name3-chloro-4-[1-(3-ethyl-1-methylpyrazol-4-yl)tetrazol-5-yl]aniline
PubChem CID107464532
Molecular FormulaC13H14ClN7
Molecular Weight303.76 g/mol
Exact Mass303.10
IUPAC Name3-chloro-4-[1-(3-ethyl-1-methylpyrazol-4-yl)tetrazol-5-yl]aniline
SMILESCCc1nn(C)cc1-n1nnnc1-c1ccc(N)cc1Cl
InChIInChI=1S/C13H14ClN7/c1-3-11-12(7-20(2)17-11)21-13(16-18-19-21)9-5-4-8(15)6-10(9)14/h4-7H,3,15H2,1-2H3
InChIKeyFLNVTXARXQYZET-UHFFFAOYSA-N
XLogP1.86
TPSA87.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.76
LogP ≤ 51.86
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-(1,3-dimethylpyrazol-4-yl)tetrazol-5-yl]aniline
CID 102807097
3-chloro-4-[1-(2,5-dimethylphenyl)tetrazol-5-yl]aniline
CID 61351658
3-chloro-4-[1-(2-fluoro-5-methylphenyl)tetrazol-5-yl]aniline
CID 61378766
3-chloro-4-[1-(2-methoxyphenyl)tetrazol-5-yl]aniline
CID 61352660
4-(1-tert-butyltetrazol-5-yl)-3-chloroaniline
CID 61351469
3-chloro-4-[1-(3-ethylpentan-3-yl)tetrazol-5-yl]aniline
CID 65038854
3-chloro-4-(1-thiophen-3-yltetrazol-5-yl)aniline
CID 66353709
3-chloro-4-(1-methyltriazol-4-yl)aniline
CID 130602625
4-[1-(4-bromo-3-chlorophenyl)tetrazol-5-yl]-3-chloroaniline
CID 107616302
3-chloro-4-[1-(3-ethoxypropyl)tetrazol-5-yl]aniline
CID 61377370
3-chloro-4-[1-(3-chloro-5-fluorophenyl)tetrazol-5-yl]aniline
CID 107370317
3-chloro-4-[1-(3-propoxypropyl)tetrazol-5-yl]aniline
CID 82946634

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[1-(3-ethyl-1-methylpyrazol-4-yl)tetrazol-5-yl]aniline?
The IUPAC name of 3-chloro-4-[1-(3-ethyl-1-methylpyrazol-4-yl)tetrazol-5-yl]aniline (CID 107464532) is 3-chloro-4-[1-(3-ethyl-1-methylpyrazol-4-yl)tetrazol-5-yl]aniline.
What is the SMILES notation for 3-chloro-4-[1-(3-ethyl-1-methylpyrazol-4-yl)tetrazol-5-yl]aniline?
The canonical SMILES for 3-chloro-4-[1-(3-ethyl-1-methylpyrazol-4-yl)tetrazol-5-yl]aniline is CCc1nn(C)cc1-n1nnnc1-c1ccc(N)cc1Cl.
What is the InChIKey of 3-chloro-4-[1-(3-ethyl-1-methylpyrazol-4-yl)tetrazol-5-yl]aniline?
The InChIKey is FLNVTXARXQYZET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN7/c1-3-11-12(7-20(2)17-11)21-13(16-18-19-21)9-5-4-8(15)6-10(9)14/h4-7H,3,15H2,1-2H3.
What are the key properties of 3-chloro-4-[1-(3-ethyl-1-methylpyrazol-4-yl)tetrazol-5-yl]aniline?
3-chloro-4-[1-(3-ethyl-1-methylpyrazol-4-yl)tetrazol-5-yl]aniline has a molecular weight of 303.76 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[1-(3-ethyl-1-methylpyrazol-4-yl)tetrazol-5-yl]aniline is sourced from PubChem (CID 107464532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).