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

C22H25F5N4 — CID 123987108

IUPAC5-(cyclopropylmethyl)-3-[[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole
SMILESFc1ccc(C2CCN(Cc3n[nH]c4c3CN(CC3CC3)C4)CC2)c(C(F)(F)F)c1F
InChIInChI=1S/C22H25F5N4/c23-17-4-3-15(20(21(17)24)22(25,26)27)14-5-7-30(8-6-14)11-18-16-10-31(9-13-1-2-13)12-19(16)29-28-18/h3-4,13-14H,1-2,5-12H2,(H,28,29)
InChIKeyLHGLVEVXQXYPBI-UHFFFAOYSA-N
MW440.46 g/mol
LogP4.81
Rot. Bonds5

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

5-(cyclopropylmethyl)-3-[[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole (PubChem CID 123987108) has the molecular formula C22H25F5N4 and a molecular weight of 440.46 g/mol. Its IUPAC name is 5-(cyclopropylmethyl)-3-[[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole.

Molecular Properties

Compound Name5-(cyclopropylmethyl)-3-[[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole
PubChem CID123987108
Molecular FormulaC22H25F5N4
Molecular Weight440.46 g/mol
Exact Mass440.20
IUPAC Name5-(cyclopropylmethyl)-3-[[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole
SMILESFc1ccc(C2CCN(Cc3n[nH]c4c3CN(CC3CC3)C4)CC2)c(C(F)(F)F)c1F
InChIInChI=1S/C22H25F5N4/c23-17-4-3-15(20(21(17)24)22(25,26)27)14-5-7-30(8-6-14)11-18-16-10-31(9-13-1-2-13)12-19(16)29-28-18/h3-4,13-14H,1-2,5-12H2,(H,28,29)
InChIKeyLHGLVEVXQXYPBI-UHFFFAOYSA-N
XLogP4.81
TPSA35.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.46
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-[5-(2-methoxyethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methanone
CID 118483498
1-[3-[[4-[3,5-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]ethanone
CID 166919512
[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(5-piperazin-1-ylsulfanyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)methanone
CID 166919322
4-[3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]-3-methylbutanal
CID 118483530
[5-(cyclopropylmethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;bis(1-[3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone);[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-[5-(2,2-dimethylpropyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methanone;[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-[5-(oxetan-3-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methanone
CID 160991611
1-[3-[[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-hydroxymethyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]propan-1-one
CID 123790468
(6-cyclobutyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl)-[4-[3-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;[6-(cyclopropylmethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]-[4-[3-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;1-[3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]ethanone;1-[3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone;[4-[3-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(6-methyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl)methanone
CID 158848488
1-[3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]-3-methylbutan-1-one
CID 118483401
[5-(cyclopropylmethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;bis(1-[3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone);[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-[5-(2,2-dimethylpropyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methanone;[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(5-ethyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone;[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-[5-(oxetan-3-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methanone
CID 159914265
[3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-pyridin-3-ylmethanone
CID 118483351
4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine
CID 118483533
1-[3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]ethanone;[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(6-prop-1-en-2-yl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl)methanone
CID 167574235

Frequently Asked Questions

What is the IUPAC name of 5-(cyclopropylmethyl)-3-[[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole?
The IUPAC name of 5-(cyclopropylmethyl)-3-[[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole (CID 123987108) is 5-(cyclopropylmethyl)-3-[[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole.
What is the SMILES notation for 5-(cyclopropylmethyl)-3-[[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole?
The canonical SMILES for 5-(cyclopropylmethyl)-3-[[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole is Fc1ccc(C2CCN(Cc3n[nH]c4c3CN(CC3CC3)C4)CC2)c(C(F)(F)F)c1F.
What is the InChIKey of 5-(cyclopropylmethyl)-3-[[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole?
The InChIKey is LHGLVEVXQXYPBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F5N4/c23-17-4-3-15(20(21(17)24)22(25,26)27)14-5-7-30(8-6-14)11-18-16-10-31(9-13-1-2-13)12-19(16)29-28-18/h3-4,13-14H,1-2,5-12H2,(H,28,29).
What are the key properties of 5-(cyclopropylmethyl)-3-[[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole?
5-(cyclopropylmethyl)-3-[[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole has a molecular weight of 440.46 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclopropylmethyl)-3-[[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole is sourced from PubChem (CID 123987108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).