4-(2,2-dibromocyclopropyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-amine

C13H8Br2Cl2F3N3 — CID 58012467

IUPAC4-(2,2-dibromocyclopropyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-amine
SMILESNc1c(C2CC2(Br)Br)cnn1-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C13H8Br2Cl2F3N3/c14-12(15)3-7(12)6-4-22-23(11(6)21)10-8(16)1-5(2-9(10)17)13(18,19)20/h1-2,4,7H,3,21H2
InChIKeyVDAQTTNNDVVPOQ-UHFFFAOYSA-N
MW493.94 g/mol
LogP5.75
Rot. Bonds2

About 4-(2,2-dibromocyclopropyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-amine

4-(2,2-dibromocyclopropyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-amine (PubChem CID 58012467) has the molecular formula C13H8Br2Cl2F3N3 and a molecular weight of 493.94 g/mol. Its IUPAC name is 4-(2,2-dibromocyclopropyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-amine.

Molecular Properties

Compound Name4-(2,2-dibromocyclopropyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-amine
PubChem CID58012467
Molecular FormulaC13H8Br2Cl2F3N3
Molecular Weight493.94 g/mol
Exact Mass490.84
IUPAC Name4-(2,2-dibromocyclopropyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-amine
SMILESNc1c(C2CC2(Br)Br)cnn1-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C13H8Br2Cl2F3N3/c14-12(15)3-7(12)6-4-22-23(11(6)21)10-8(16)1-5(2-9(10)17)13(18,19)20/h1-2,4,7H,3,21H2
InChIKeyVDAQTTNNDVVPOQ-UHFFFAOYSA-N
XLogP5.75
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.94
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-tert-butylsulfanyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-amine
CID 14054706
5-chloro-4-(2,2-dibromocyclopropyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile
CID 18699460
3,5-diamino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile
CID 22618350
3-chloro-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazol-5-amine
CID 22618473
3-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazol-5-amine
CID 22618371
3-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazol-5-amine
CID 150758946
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-fluoropyrazole-4-carbaldehyde
CID 22618567
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-amine;1-phenylpyrazole
CID 70129953
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[1-(trifluoromethyl)cyclopropyl]pyrazole-3-carbonitrile
CID 11430316
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5,6-dimethylpyrazolo[4,5-b]pyridine
CID 15277999
5-amino-3-[[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-isocyanopyrazol-3-yl]disulfanyl]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile
CID 22082002
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfonyl-3-(2-methyl-1,1,3,3-tetraoxo-1,3-dithiolan-2-yl)pyrazol-5-amine
CID 22461200

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dibromocyclopropyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-amine?
The IUPAC name of 4-(2,2-dibromocyclopropyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-amine (CID 58012467) is 4-(2,2-dibromocyclopropyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-amine.
What is the SMILES notation for 4-(2,2-dibromocyclopropyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-amine?
The canonical SMILES for 4-(2,2-dibromocyclopropyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-amine is Nc1c(C2CC2(Br)Br)cnn1-c1c(Cl)cc(C(F)(F)F)cc1Cl.
What is the InChIKey of 4-(2,2-dibromocyclopropyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-amine?
The InChIKey is VDAQTTNNDVVPOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Br2Cl2F3N3/c14-12(15)3-7(12)6-4-22-23(11(6)21)10-8(16)1-5(2-9(10)17)13(18,19)20/h1-2,4,7H,3,21H2.
What are the key properties of 4-(2,2-dibromocyclopropyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-amine?
4-(2,2-dibromocyclopropyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-amine has a molecular weight of 493.94 g/mol, XLogP of 5.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dibromocyclopropyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-amine is sourced from PubChem (CID 58012467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).