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

C20H17ClF3N3 — CID 3933271

IUPAC1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(3,5-dimethylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
SMILESCc1cc(C)cc(-c2nn(-c3ccc(Cl)cc3C(F)(F)F)c3c2CCN3)c1
InChIInChI=1S/C20H17ClF3N3/c1-11-7-12(2)9-13(8-11)18-15-5-6-25-19(15)27(26-18)17-4-3-14(21)10-16(17)20(22,23)24/h3-4,7-10,25H,5-6H2,1-2H3
InChIKeyMRDIPGGTOAUCLV-UHFFFAOYSA-N
MW391.82 g/mol
LogP5.80
Rot. Bonds2

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

1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(3,5-dimethylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole (PubChem CID 3933271) has the molecular formula C20H17ClF3N3 and a molecular weight of 391.82 g/mol. Its IUPAC name is 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(3,5-dimethylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole.

Molecular Properties

Compound Name1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(3,5-dimethylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
PubChem CID3933271
Molecular FormulaC20H17ClF3N3
Molecular Weight391.82 g/mol
Exact Mass391.11
IUPAC Name1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(3,5-dimethylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
SMILESCc1cc(C)cc(-c2nn(-c3ccc(Cl)cc3C(F)(F)F)c3c2CCN3)c1
InChIInChI=1S/C20H17ClF3N3/c1-11-7-12(2)9-13(8-11)18-15-5-6-25-19(15)27(26-18)17-4-3-14(21)10-16(17)20(22,23)24/h3-4,7-10,25H,5-6H2,1-2H3
InChIKeyMRDIPGGTOAUCLV-UHFFFAOYSA-N
XLogP5.80
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.82
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(3,5-dimethylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The IUPAC name of 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(3,5-dimethylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole (CID 3933271) is 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(3,5-dimethylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole.
What is the SMILES notation for 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(3,5-dimethylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The canonical SMILES for 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(3,5-dimethylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole is Cc1cc(C)cc(-c2nn(-c3ccc(Cl)cc3C(F)(F)F)c3c2CCN3)c1.
What is the InChIKey of 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(3,5-dimethylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The InChIKey is MRDIPGGTOAUCLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF3N3/c1-11-7-12(2)9-13(8-11)18-15-5-6-25-19(15)27(26-18)17-4-3-14(21)10-16(17)20(22,23)24/h3-4,7-10,25H,5-6H2,1-2H3.
What are the key properties of 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(3,5-dimethylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(3,5-dimethylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole has a molecular weight of 391.82 g/mol, XLogP of 5.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(3,5-dimethylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole is sourced from PubChem (CID 3933271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).