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

C19H15ClF3N3 — CID 3260476

IUPAC1-(4-chloro-2-methylphenyl)-3-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
SMILESCc1cc(Cl)ccc1-n1nc(-c2cccc(C(F)(F)F)c2)c2c1NCC2
InChIInChI=1S/C19H15ClF3N3/c1-11-9-14(20)5-6-16(11)26-18-15(7-8-24-18)17(25-26)12-3-2-4-13(10-12)19(21,22)23/h2-6,9-10,24H,7-8H2,1H3
InChIKeySWGIKOCFKVADCN-UHFFFAOYSA-N
MW377.80 g/mol
LogP5.49
Rot. Bonds2

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

1-(4-chloro-2-methylphenyl)-3-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole (PubChem CID 3260476) has the molecular formula C19H15ClF3N3 and a molecular weight of 377.80 g/mol. Its IUPAC name is 1-(4-chloro-2-methylphenyl)-3-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole.

Molecular Properties

Compound Name1-(4-chloro-2-methylphenyl)-3-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
PubChem CID3260476
Molecular FormulaC19H15ClF3N3
Molecular Weight377.80 g/mol
Exact Mass377.09
IUPAC Name1-(4-chloro-2-methylphenyl)-3-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
SMILESCc1cc(Cl)ccc1-n1nc(-c2cccc(C(F)(F)F)c2)c2c1NCC2
InChIInChI=1S/C19H15ClF3N3/c1-11-9-14(20)5-6-16(11)26-18-15(7-8-24-18)17(25-26)12-3-2-4-13(10-12)19(21,22)23/h2-6,9-10,24H,7-8H2,1H3
InChIKeySWGIKOCFKVADCN-UHFFFAOYSA-N
XLogP5.49
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.80
LogP ≤ 55.49
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-methylphenyl)-3-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The IUPAC name of 1-(4-chloro-2-methylphenyl)-3-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole (CID 3260476) is 1-(4-chloro-2-methylphenyl)-3-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole.
What is the SMILES notation for 1-(4-chloro-2-methylphenyl)-3-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The canonical SMILES for 1-(4-chloro-2-methylphenyl)-3-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole is Cc1cc(Cl)ccc1-n1nc(-c2cccc(C(F)(F)F)c2)c2c1NCC2.
What is the InChIKey of 1-(4-chloro-2-methylphenyl)-3-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The InChIKey is SWGIKOCFKVADCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF3N3/c1-11-9-14(20)5-6-16(11)26-18-15(7-8-24-18)17(25-26)12-3-2-4-13(10-12)19(21,22)23/h2-6,9-10,24H,7-8H2,1H3.
What are the key properties of 1-(4-chloro-2-methylphenyl)-3-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
1-(4-chloro-2-methylphenyl)-3-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole has a molecular weight of 377.80 g/mol, XLogP of 5.49, 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-methylphenyl)-3-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole is sourced from PubChem (CID 3260476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).