1,1,1,3,3,3-hexafluoropropan-2-yl 2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate

C21H22F6N4O2 — CID 90465979

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESCn1cc(CN2CC3CN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC3C2)c(-c2ccccc2)n1
InChIInChI=1S/C21H22F6N4O2/c1-29-7-16(17(28-29)13-5-3-2-4-6-13)10-30-8-14-11-31(12-15(14)9-30)19(32)33-18(20(22,23)24)21(25,26)27/h2-7,14-15,18H,8-12H2,1H3
InChIKeyGUPMECCZRLCQFP-UHFFFAOYSA-N
MW476.42 g/mol
LogP4.08
Rot. Bonds4

About 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate (PubChem CID 90465979) has the molecular formula C21H22F6N4O2 and a molecular weight of 476.42 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
PubChem CID90465979
Molecular FormulaC21H22F6N4O2
Molecular Weight476.42 g/mol
Exact Mass476.16
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESCn1cc(CN2CC3CN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC3C2)c(-c2ccccc2)n1
InChIInChI=1S/C21H22F6N4O2/c1-29-7-16(17(28-29)13-5-3-2-4-6-13)10-30-8-14-11-31(12-15(14)9-30)19(32)33-18(20(22,23)24)21(25,26)27/h2-7,14-15,18H,8-12H2,1H3
InChIKeyGUPMECCZRLCQFP-UHFFFAOYSA-N
XLogP4.08
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.42
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate with MolForge

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Related Compounds

1,1,1,3,3,3-hexafluoropropan-2-yl 2-[[3-[4-(azetidin-1-yl)phenyl]-1-ethylpyrazol-4-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 90467731
ethyl 4-[1-[(1-methyl-3-phenylpyrazol-4-yl)methyl]piperidin-3-yl]piperazine-1-carboxylate
CID 45250547
1,1,1,3,3,3-hexafluoropropan-2-yl 2-[[2-morpholin-4-yl-3-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 86566728
N,N-diethyl-1-[(1-methyl-3-phenylpyrazol-4-yl)methyl]pyrrolidin-3-amine
CID 91796696
1,1,1,3,3,3-hexafluoropropan-2-yl 4-benzylpiperazine-1-carboxylate
CID 118098574
1-(1-methoxypropan-2-yl)-4-[(1-methyl-3-phenylpyrazol-4-yl)methyl]piperazine
CID 91646987
methyl (3aR,6aS)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 126573947
1-methyl-3-phenyl-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]pyrazole
CID 74235992
(3R)-1-[[1-methyl-3-(4-phenoxyphenyl)pyrazol-4-yl]methyl]pyrrolidin-3-ol
CID 31106088
(1S)-2-methyl-1-[1-[[1-methyl-3-(4-phenoxyphenyl)pyrazol-4-yl]methyl]piperidin-4-yl]propan-1-ol
CID 25455232
N-cyclopropyl-3-(1-methyl-3-phenylpyrazol-4-yl)propanamide
CID 53033035
1,1,1,3,3,3-hexafluoropropan-2-yl 3-[2-[2-(2-phenylethyl)hydrazinyl]ethyl]azetidine-1-carboxylate
CID 151837035

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate (CID 90465979) is 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate is Cn1cc(CN2CC3CN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC3C2)c(-c2ccccc2)n1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The InChIKey is GUPMECCZRLCQFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F6N4O2/c1-29-7-16(17(28-29)13-5-3-2-4-6-13)10-30-8-14-11-31(12-15(14)9-30)19(32)33-18(20(22,23)24)21(25,26)27/h2-7,14-15,18H,8-12H2,1H3.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate has a molecular weight of 476.42 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate is sourced from PubChem (CID 90465979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).