1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(isocyanomethyl)pyrazol-5-amine

C12H7Cl2F3N4 — CID 20717097

IUPAC1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(isocyanomethyl)pyrazol-5-amine
SMILES[C-]#[N+]Cc1cc(N)n(-c2c(Cl)cc(C(F)(F)F)cc2Cl)n1
InChIInChI=1S/C12H7Cl2F3N4/c1-19-5-7-4-10(18)21(20-7)11-8(13)2-6(3-9(11)14)12(15,16)17/h2-4H,5,18H2
InChIKeyXUXVQZWVESYSOT-UHFFFAOYSA-N
MW335.12 g/mol
LogP4.20
Rot. Bonds2

About 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(isocyanomethyl)pyrazol-5-amine

1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(isocyanomethyl)pyrazol-5-amine (PubChem CID 20717097) has the molecular formula C12H7Cl2F3N4 and a molecular weight of 335.12 g/mol. Its IUPAC name is 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(isocyanomethyl)pyrazol-5-amine.

Molecular Properties

Compound Name1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(isocyanomethyl)pyrazol-5-amine
PubChem CID20717097
Molecular FormulaC12H7Cl2F3N4
Molecular Weight335.12 g/mol
Exact Mass334.00
IUPAC Name1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(isocyanomethyl)pyrazol-5-amine
SMILES[C-]#[N+]Cc1cc(N)n(-c2c(Cl)cc(C(F)(F)F)cc2Cl)n1
InChIInChI=1S/C12H7Cl2F3N4/c1-19-5-7-4-10(18)21(20-7)11-8(13)2-6(3-9(11)14)12(15,16)17/h2-4H,5,18H2
InChIKeyXUXVQZWVESYSOT-UHFFFAOYSA-N
XLogP4.20
TPSA48.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.12
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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
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
[5-amino-3-chloro-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanesulfinate
CID 174282954
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-fluoropyrazole-4-carbaldehyde
CID 22618567
2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(trifluoromethylsulfonyl)-1,2,4-triazol-3-amine
CID 18914399
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methyl-4-propylsulfonylpyrazol-5-amine
CID 22618476
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-ethenyl-3,5-dimethylpyrazole
CID 21188130
2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4,5-dimethyltriazole;N-methylmethanamine
CID 19988896
N'-[4-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-N,N-dimethylmethanimidamide
CID 68517197
3-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazol-5-amine
CID 150758946
3-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazol-5-amine
CID 22618371

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(isocyanomethyl)pyrazol-5-amine?
The IUPAC name of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(isocyanomethyl)pyrazol-5-amine (CID 20717097) is 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(isocyanomethyl)pyrazol-5-amine.
What is the SMILES notation for 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(isocyanomethyl)pyrazol-5-amine?
The canonical SMILES for 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(isocyanomethyl)pyrazol-5-amine is [C-]#[N+]Cc1cc(N)n(-c2c(Cl)cc(C(F)(F)F)cc2Cl)n1.
What is the InChIKey of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(isocyanomethyl)pyrazol-5-amine?
The InChIKey is XUXVQZWVESYSOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7Cl2F3N4/c1-19-5-7-4-10(18)21(20-7)11-8(13)2-6(3-9(11)14)12(15,16)17/h2-4H,5,18H2.
What are the key properties of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(isocyanomethyl)pyrazol-5-amine?
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(isocyanomethyl)pyrazol-5-amine has a molecular weight of 335.12 g/mol, XLogP of 4.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(isocyanomethyl)pyrazol-5-amine is sourced from PubChem (CID 20717097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).