1-[2-chloro-4-(trifluoromethyl)phenyl]-3-isocyano-5-methylpyrazole

C12H7ClF3N3 — CID 59712253

IUPAC1-[2-chloro-4-(trifluoromethyl)phenyl]-3-isocyano-5-methylpyrazole
SMILES[C-]#[N+]c1cc(C)n(-c2ccc(C(F)(F)F)cc2Cl)n1
InChIInChI=1S/C12H7ClF3N3/c1-7-5-11(17-2)18-19(7)10-4-3-8(6-9(10)13)12(14,15)16/h3-6H,1H3
InChIKeyOUUPKTGBDSFUEB-UHFFFAOYSA-N
MW285.66 g/mol
LogP4.40
Rot. Bonds1

About 1-[2-chloro-4-(trifluoromethyl)phenyl]-3-isocyano-5-methylpyrazole

1-[2-chloro-4-(trifluoromethyl)phenyl]-3-isocyano-5-methylpyrazole (PubChem CID 59712253) has the molecular formula C12H7ClF3N3 and a molecular weight of 285.66 g/mol. Its IUPAC name is 1-[2-chloro-4-(trifluoromethyl)phenyl]-3-isocyano-5-methylpyrazole.

Molecular Properties

Compound Name1-[2-chloro-4-(trifluoromethyl)phenyl]-3-isocyano-5-methylpyrazole
PubChem CID59712253
Molecular FormulaC12H7ClF3N3
Molecular Weight285.66 g/mol
Exact Mass285.03
IUPAC Name1-[2-chloro-4-(trifluoromethyl)phenyl]-3-isocyano-5-methylpyrazole
SMILES[C-]#[N+]c1cc(C)n(-c2ccc(C(F)(F)F)cc2Cl)n1
InChIInChI=1S/C12H7ClF3N3/c1-7-5-11(17-2)18-19(7)10-4-3-8(6-9(10)13)12(14,15)16/h3-6H,1H3
InChIKeyOUUPKTGBDSFUEB-UHFFFAOYSA-N
XLogP4.40
TPSA22.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.66
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-chloro-4-(trifluoromethyl)phenyl]-N,N,5-trimethylpyrazol-3-amine
CID 21293131
2-[2-chloro-4-(trifluoromethyl)phenyl]-6-methyl-4-(trifluoromethyl)pyrazolo[4,3-c]pyridin-3-amine
CID 123368703
2-[2-chloro-4-(trifluoromethyl)phenyl]-N,6-dimethyl-4-(trifluoromethyl)pyrazolo[4,3-c]pyridin-3-amine
CID 144685154
4-[1-[2-chloro-4-(trifluoromethyl)phenyl]-5-methyltriazol-4-yl]phenol
CID 44816585
1-[2-chloro-4-(trifluoromethyl)phenyl]pyrazol-3-amine
CID 102942871
5-amino-1-[2-chloro-4-(trifluoromethyl)phenyl]-4-methylsulfanylpyrazole-3-carbonitrile
CID 18005349
1-[2-chloro-4-(trifluoromethyl)phenyl]-5-(methylamino)pyrazole-4-carbonitrile
CID 13281506
[2-(4-chloro-3,5-dimethylpyrazol-1-yl)-5-(trifluoromethyl)phenyl]methanamine
CID 62130850
2-[2-chloro-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-pyrazol-3-one
CID 14231213
2-chloro-1-iodo-4-(trifluoromethyl)benzene
CID 2736612
2-chloro-4-(trifluoromethyl)phenol
CID 2736603
[2,6-dichloro-4-(trifluoromethyl)phenyl]-trimethylsilane
CID 11514753

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-(trifluoromethyl)phenyl]-3-isocyano-5-methylpyrazole?
The IUPAC name of 1-[2-chloro-4-(trifluoromethyl)phenyl]-3-isocyano-5-methylpyrazole (CID 59712253) is 1-[2-chloro-4-(trifluoromethyl)phenyl]-3-isocyano-5-methylpyrazole.
What is the SMILES notation for 1-[2-chloro-4-(trifluoromethyl)phenyl]-3-isocyano-5-methylpyrazole?
The canonical SMILES for 1-[2-chloro-4-(trifluoromethyl)phenyl]-3-isocyano-5-methylpyrazole is [C-]#[N+]c1cc(C)n(-c2ccc(C(F)(F)F)cc2Cl)n1.
What is the InChIKey of 1-[2-chloro-4-(trifluoromethyl)phenyl]-3-isocyano-5-methylpyrazole?
The InChIKey is OUUPKTGBDSFUEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClF3N3/c1-7-5-11(17-2)18-19(7)10-4-3-8(6-9(10)13)12(14,15)16/h3-6H,1H3.
What are the key properties of 1-[2-chloro-4-(trifluoromethyl)phenyl]-3-isocyano-5-methylpyrazole?
1-[2-chloro-4-(trifluoromethyl)phenyl]-3-isocyano-5-methylpyrazole has a molecular weight of 285.66 g/mol, XLogP of 4.40, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-(trifluoromethyl)phenyl]-3-isocyano-5-methylpyrazole is sourced from PubChem (CID 59712253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).