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

C18H12ClF4N3 — CID 3922937

IUPAC1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(3-fluorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
SMILESFc1cccc(-c2nn(-c3ccc(Cl)cc3C(F)(F)F)c3c2CCN3)c1
InChIInChI=1S/C18H12ClF4N3/c19-11-4-5-15(14(9-11)18(21,22)23)26-17-13(6-7-24-17)16(25-26)10-2-1-3-12(20)8-10/h1-5,8-9,24H,6-7H2
InChIKeyCVZAXNYRLJSAMB-UHFFFAOYSA-N
MW381.76 g/mol
LogP5.32
Rot. Bonds2

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

1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(3-fluorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole (PubChem CID 3922937) has the molecular formula C18H12ClF4N3 and a molecular weight of 381.76 g/mol. Its IUPAC name is 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(3-fluorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole.

Molecular Properties

Compound Name1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(3-fluorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
PubChem CID3922937
Molecular FormulaC18H12ClF4N3
Molecular Weight381.76 g/mol
Exact Mass381.07
IUPAC Name1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(3-fluorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
SMILESFc1cccc(-c2nn(-c3ccc(Cl)cc3C(F)(F)F)c3c2CCN3)c1
InChIInChI=1S/C18H12ClF4N3/c19-11-4-5-15(14(9-11)18(21,22)23)26-17-13(6-7-24-17)16(25-26)10-2-1-3-12(20)8-10/h1-5,8-9,24H,6-7H2
InChIKeyCVZAXNYRLJSAMB-UHFFFAOYSA-N
XLogP5.32
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.76
LogP ≤ 55.32
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-fluorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The IUPAC name of 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(3-fluorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole (CID 3922937) is 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(3-fluorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole.
What is the SMILES notation for 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(3-fluorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The canonical SMILES for 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(3-fluorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole is Fc1cccc(-c2nn(-c3ccc(Cl)cc3C(F)(F)F)c3c2CCN3)c1.
What is the InChIKey of 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(3-fluorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The InChIKey is CVZAXNYRLJSAMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF4N3/c19-11-4-5-15(14(9-11)18(21,22)23)26-17-13(6-7-24-17)16(25-26)10-2-1-3-12(20)8-10/h1-5,8-9,24H,6-7H2.
What are the key properties of 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(3-fluorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(3-fluorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole has a molecular weight of 381.76 g/mol, XLogP of 5.32, 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-fluorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole is sourced from PubChem (CID 3922937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).