3-[4-chloro-3-(trifluoromethyl)phenyl]-1-methyl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole

C13H11ClF3N3 — CID 4301714

IUPAC3-[4-chloro-3-(trifluoromethyl)phenyl]-1-methyl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
SMILESCn1nc(-c2ccc(Cl)c(C(F)(F)F)c2)c2c1NCC2
InChIInChI=1S/C13H11ClF3N3/c1-20-12-8(4-5-18-12)11(19-20)7-2-3-10(14)9(6-7)13(15,16)17/h2-3,6,18H,4-5H2,1H3
InChIKeyLNRUQFQTJTWDED-UHFFFAOYSA-N
MW301.70 g/mol
LogP3.73
Rot. Bonds1

About 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-methyl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole

3-[4-chloro-3-(trifluoromethyl)phenyl]-1-methyl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole (PubChem CID 4301714) has the molecular formula C13H11ClF3N3 and a molecular weight of 301.70 g/mol. Its IUPAC name is 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-methyl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole.

Molecular Properties

Compound Name3-[4-chloro-3-(trifluoromethyl)phenyl]-1-methyl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
PubChem CID4301714
Molecular FormulaC13H11ClF3N3
Molecular Weight301.70 g/mol
Exact Mass301.06
IUPAC Name3-[4-chloro-3-(trifluoromethyl)phenyl]-1-methyl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
SMILESCn1nc(-c2ccc(Cl)c(C(F)(F)F)c2)c2c1NCC2
InChIInChI=1S/C13H11ClF3N3/c1-20-12-8(4-5-18-12)11(19-20)7-2-3-10(14)9(6-7)13(15,16)17/h2-3,6,18H,4-5H2,1H3
InChIKeyLNRUQFQTJTWDED-UHFFFAOYSA-N
XLogP3.73
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.70
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-methyl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-methyl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The IUPAC name of 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-methyl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole (CID 4301714) is 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-methyl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole.
What is the SMILES notation for 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-methyl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The canonical SMILES for 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-methyl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole is Cn1nc(-c2ccc(Cl)c(C(F)(F)F)c2)c2c1NCC2.
What is the InChIKey of 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-methyl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The InChIKey is LNRUQFQTJTWDED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClF3N3/c1-20-12-8(4-5-18-12)11(19-20)7-2-3-10(14)9(6-7)13(15,16)17/h2-3,6,18H,4-5H2,1H3.
What are the key properties of 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-methyl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
3-[4-chloro-3-(trifluoromethyl)phenyl]-1-methyl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole has a molecular weight of 301.70 g/mol, XLogP of 3.73, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-methyl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole is sourced from PubChem (CID 4301714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).