5-chloro-4-methyl-1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole

C11H7ClF3N3O2 — CID 66020715

IUPAC5-chloro-4-methyl-1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole
SMILESCc1c(C(F)(F)F)nn(-c2ccc([N+](=O)[O-])cc2)c1Cl
InChIInChI=1S/C11H7ClF3N3O2/c1-6-9(11(13,14)15)16-17(10(6)12)7-2-4-8(5-3-7)18(19)20/h2-5H,1H3
InChIKeyZHKSYHIAWXETLD-UHFFFAOYSA-N
MW305.64 g/mol
LogP3.76
Rot. Bonds2

About 5-chloro-4-methyl-1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole

5-chloro-4-methyl-1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole (PubChem CID 66020715) has the molecular formula C11H7ClF3N3O2 and a molecular weight of 305.64 g/mol. Its IUPAC name is 5-chloro-4-methyl-1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name5-chloro-4-methyl-1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole
PubChem CID66020715
Molecular FormulaC11H7ClF3N3O2
Molecular Weight305.64 g/mol
Exact Mass305.02
IUPAC Name5-chloro-4-methyl-1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole
SMILESCc1c(C(F)(F)F)nn(-c2ccc([N+](=O)[O-])cc2)c1Cl
InChIInChI=1S/C11H7ClF3N3O2/c1-6-9(11(13,14)15)16-17(10(6)12)7-2-4-8(5-3-7)18(19)20/h2-5H,1H3
InChIKeyZHKSYHIAWXETLD-UHFFFAOYSA-N
XLogP3.76
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.64
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-chloro-4-methyl-3-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazole
CID 81254924
5-(4-chlorophenyl)-1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole
CID 10451628
6-bromo-1-(4-nitrophenyl)-3-(trifluoromethyl)indazole
CID 134230757
5-chloro-1-(4-nitrophenyl)-3-propan-2-ylpyrazole-4-carbaldehyde
CID 43145564
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-[4-(4-nitrophenyl)piperazin-1-yl]acetaldehyde
CID 87585980
5-methyl-1-[(4-nitrophenyl)methyl]-3-(trifluoromethyl)-1,2,4-triazole
CID 58370534
1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid
CID 10780621
5,12-ditert-butyl-3,10-bis(4-nitrophenyl)-1,3,4,8,10,11-hexazatetracyclo[6.6.1.02,6.09,13]pentadeca-2(6),4,9(13),11-tetraene
CID 10875368
5-methyl-1-(4-nitrophenyl)pyrazol-3-amine
CID 50999869
5-chloro-1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile
CID 63790194
2-[5-chloro-4-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4-methylpyridine
CID 66021406
2-methyl-1-(4-nitrophenyl)-5-(trifluoromethyl)imidazole
CID 22989693

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-methyl-1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole?
The IUPAC name of 5-chloro-4-methyl-1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole (CID 66020715) is 5-chloro-4-methyl-1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 5-chloro-4-methyl-1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 5-chloro-4-methyl-1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole is Cc1c(C(F)(F)F)nn(-c2ccc([N+](=O)[O-])cc2)c1Cl.
What is the InChIKey of 5-chloro-4-methyl-1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole?
The InChIKey is ZHKSYHIAWXETLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClF3N3O2/c1-6-9(11(13,14)15)16-17(10(6)12)7-2-4-8(5-3-7)18(19)20/h2-5H,1H3.
What are the key properties of 5-chloro-4-methyl-1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole?
5-chloro-4-methyl-1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole has a molecular weight of 305.64 g/mol, XLogP of 3.76, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-methyl-1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 66020715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).