3-[(2S)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-2-yl]-1-(2-methoxyethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazole

C20H25F2N3O2 — CID 164639037

IUPAC3-[(2S)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-2-yl]-1-(2-methoxyethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazole
SMILESCOCCn1nc([C@@H]2CCCN2Cc2ccc(F)c(F)c2)c2c1CCOC2
InChIInChI=1S/C20H25F2N3O2/c1-26-10-8-25-18-6-9-27-13-15(18)20(23-25)19-3-2-7-24(19)12-14-4-5-16(21)17(22)11-14/h4-5,11,19H,2-3,6-10,12-13H2,1H3/t19-/m0/s1
InChIKeyMHLYNZZFGQZMGF-IBGZPJMESA-N
MW377.44 g/mol
LogP3.22
Rot. Bonds6

About 3-[(2S)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-2-yl]-1-(2-methoxyethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazole

3-[(2S)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-2-yl]-1-(2-methoxyethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazole (PubChem CID 164639037) has the molecular formula C20H25F2N3O2 and a molecular weight of 377.44 g/mol. Its IUPAC name is 3-[(2S)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-2-yl]-1-(2-methoxyethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazole.

Molecular Properties

Compound Name3-[(2S)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-2-yl]-1-(2-methoxyethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazole
PubChem CID164639037
Molecular FormulaC20H25F2N3O2
Molecular Weight377.44 g/mol
Exact Mass377.19
IUPAC Name3-[(2S)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-2-yl]-1-(2-methoxyethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazole
SMILESCOCCn1nc([C@@H]2CCCN2Cc2ccc(F)c(F)c2)c2c1CCOC2
InChIInChI=1S/C20H25F2N3O2/c1-26-10-8-25-18-6-9-27-13-15(18)20(23-25)19-3-2-7-24(19)12-14-4-5-16(21)17(22)11-14/h4-5,11,19H,2-3,6-10,12-13H2,1H3/t19-/m0/s1
InChIKeyMHLYNZZFGQZMGF-IBGZPJMESA-N
XLogP3.22
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-[(4R,6S,7R)-6-amino-7-(2,5-difluorophenyl)oxepan-4-yl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]-2-methylpropan-2-ol
CID 89728262
(7Z)-7-benzylidene-3-phenyl-1-propyl-4H-pyrano[3,4-d]pyrazole
CID 12532320
1-[3-[(2-fluorophenyl)methoxymethyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one
CID 50832705
1-[3-[(2-fluorophenyl)methoxymethyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-methylpropan-1-one
CID 50832717
1-[3-[(2-fluorophenyl)methoxymethyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 50832730
4-(ethoxymethyl)-1-methyl-6-(2-phenylmethoxyethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine
CID 118739163
1-methyl-5-[(1-methylpyrazol-4-yl)methyl]-4-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine
CID 118742914
2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine
CID 67438408
1-[(1-Ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-[(4-fluorophenyl)methoxy]piperidine
CID 75518409
3-[1-(4-fluorophenyl)sulfonylpiperidin-2-yl]-1-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazole
CID 132335385
1-(2-{1-Ethyl-1H,4H,6H,7H-pyrano[4,3-C]pyrazol-3-YL}piperidin-1-YL)-2-(3-fluorophenyl)ethan-1-one
CID 132335459
2-{1-Ethyl-1H,4H,6H,7H-pyrano[4,3-C]pyrazol-3-YL}-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
CID 132335621

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-2-yl]-1-(2-methoxyethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazole?
The IUPAC name of 3-[(2S)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-2-yl]-1-(2-methoxyethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazole (CID 164639037) is 3-[(2S)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-2-yl]-1-(2-methoxyethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazole.
What is the SMILES notation for 3-[(2S)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-2-yl]-1-(2-methoxyethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazole?
The canonical SMILES for 3-[(2S)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-2-yl]-1-(2-methoxyethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazole is COCCn1nc([C@@H]2CCCN2Cc2ccc(F)c(F)c2)c2c1CCOC2.
What is the InChIKey of 3-[(2S)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-2-yl]-1-(2-methoxyethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazole?
The InChIKey is MHLYNZZFGQZMGF-IBGZPJMESA-N. The full InChI is InChI=1S/C20H25F2N3O2/c1-26-10-8-25-18-6-9-27-13-15(18)20(23-25)19-3-2-7-24(19)12-14-4-5-16(21)17(22)11-14/h4-5,11,19H,2-3,6-10,12-13H2,1H3/t19-/m0/s1.
What are the key properties of 3-[(2S)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-2-yl]-1-(2-methoxyethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazole?
3-[(2S)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-2-yl]-1-(2-methoxyethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazole has a molecular weight of 377.44 g/mol, XLogP of 3.22, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-2-yl]-1-(2-methoxyethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazole is sourced from PubChem (CID 164639037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).