1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(2-piperidin-1-ylethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole

C19H22ClF3N4 — CID 5104445

IUPAC1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(2-piperidin-1-ylethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
SMILESFC(F)(F)c1ccc(Cl)c(-n2nc(CCN3CCCCC3)c3c2NCC3)c1
InChIInChI=1S/C19H22ClF3N4/c20-15-5-4-13(19(21,22)23)12-17(15)27-18-14(6-8-24-18)16(25-27)7-11-26-9-2-1-3-10-26/h4-5,12,24H,1-3,6-11H2
InChIKeyUPUGQHKDUVWPDK-UHFFFAOYSA-N
MW398.86 g/mol
LogP4.54
Rot. Bonds4

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

1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(2-piperidin-1-ylethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole (PubChem CID 5104445) has the molecular formula C19H22ClF3N4 and a molecular weight of 398.86 g/mol. Its IUPAC name is 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(2-piperidin-1-ylethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole.

Molecular Properties

Compound Name1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(2-piperidin-1-ylethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
PubChem CID5104445
Molecular FormulaC19H22ClF3N4
Molecular Weight398.86 g/mol
Exact Mass398.15
IUPAC Name1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(2-piperidin-1-ylethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
SMILESFC(F)(F)c1ccc(Cl)c(-n2nc(CCN3CCCCC3)c3c2NCC3)c1
InChIInChI=1S/C19H22ClF3N4/c20-15-5-4-13(19(21,22)23)12-17(15)27-18-14(6-8-24-18)16(25-27)7-11-26-9-2-1-3-10-26/h4-5,12,24H,1-3,6-11H2
InChIKeyUPUGQHKDUVWPDK-UHFFFAOYSA-N
XLogP4.54
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.86
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-piperidin-1-ylethyl)-1-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 5028538
1-(4-bromophenyl)-3-(2-piperidin-1-ylethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 5021459
3-(5-bromothiophen-2-yl)-1-[2-chloro-5-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4559567
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(3-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4010286
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(3-iodophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 5104450
1-(2-nitrophenyl)-3-(2-piperidin-1-ylethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 3450756
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(2-methoxyphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 5097130
1-(4-fluorophenyl)-3-(2-piperidin-1-ylethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 4286535
1-(3-chloro-4-methylphenyl)-3-(piperidin-1-ylmethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 5104722
1-(2-bromophenyl)-3-[2-chloro-5-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4013665
1-(2,3-dichlorophenyl)-3-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4559253
3-ethyl-1-[4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 4268812

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(2-piperidin-1-ylethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole?
The IUPAC name of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(2-piperidin-1-ylethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole (CID 5104445) is 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(2-piperidin-1-ylethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole.
What is the SMILES notation for 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(2-piperidin-1-ylethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole?
The canonical SMILES for 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(2-piperidin-1-ylethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole is FC(F)(F)c1ccc(Cl)c(-n2nc(CCN3CCCCC3)c3c2NCC3)c1.
What is the InChIKey of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(2-piperidin-1-ylethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole?
The InChIKey is UPUGQHKDUVWPDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClF3N4/c20-15-5-4-13(19(21,22)23)12-17(15)27-18-14(6-8-24-18)16(25-27)7-11-26-9-2-1-3-10-26/h4-5,12,24H,1-3,6-11H2.
What are the key properties of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(2-piperidin-1-ylethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole?
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(2-piperidin-1-ylethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole has a molecular weight of 398.86 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(2-piperidin-1-ylethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole is sourced from PubChem (CID 5104445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).