(1S)-1-(2,4-difluorophenyl)-N-[[(2S,3R)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methyl]propan-1-amine

C19H25F2N3O — CID 97025833

IUPAC(1S)-1-(2,4-difluorophenyl)-N-[[(2S,3R)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methyl]propan-1-amine
SMILESCC[C@H](NC[C@H]1CCO[C@@H]1c1cnn(CC)c1)c1ccc(F)cc1F
InChIInChI=1S/C19H25F2N3O/c1-3-18(16-6-5-15(20)9-17(16)21)22-10-13-7-8-25-19(13)14-11-23-24(4-2)12-14/h5-6,9,11-13,18-19,22H,3-4,7-8,10H2,1-2H3/t13-,18+,19+/m1/s1
InChIKeySYMHHTHZAYNWNH-VMDGZTHMSA-N
MW349.43 g/mol
LogP4.00
Rot. Bonds7

About (1S)-1-(2,4-difluorophenyl)-N-[[(2S,3R)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methyl]propan-1-amine

(1S)-1-(2,4-difluorophenyl)-N-[[(2S,3R)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methyl]propan-1-amine (PubChem CID 97025833) has the molecular formula C19H25F2N3O and a molecular weight of 349.43 g/mol. Its IUPAC name is (1S)-1-(2,4-difluorophenyl)-N-[[(2S,3R)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methyl]propan-1-amine.

Molecular Properties

Compound Name(1S)-1-(2,4-difluorophenyl)-N-[[(2S,3R)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methyl]propan-1-amine
PubChem CID97025833
Molecular FormulaC19H25F2N3O
Molecular Weight349.43 g/mol
Exact Mass349.20
IUPAC Name(1S)-1-(2,4-difluorophenyl)-N-[[(2S,3R)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methyl]propan-1-amine
SMILESCC[C@H](NC[C@H]1CCO[C@@H]1c1cnn(CC)c1)c1ccc(F)cc1F
InChIInChI=1S/C19H25F2N3O/c1-3-18(16-6-5-15(20)9-17(16)21)22-10-13-7-8-25-19(13)14-11-23-24(4-2)12-14/h5-6,9,11-13,18-19,22H,3-4,7-8,10H2,1-2H3/t13-,18+,19+/m1/s1
InChIKeySYMHHTHZAYNWNH-VMDGZTHMSA-N
XLogP4.00
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methyl]-2-methylpropan-1-amine
CID 113344558
N-[[2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methyl]oxan-4-amine
CID 71873016
[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methanamine
CID 96835165
(2R)-2-[[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methylamino]-1-morpholin-4-ylpropan-1-one
CID 98787315
1-[(2S,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]methanamine
CID 96997495
1-[(2S,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]-N-(furan-2-ylmethyl)methanamine
CID 96997531
1-[(2R,3R)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]-N-(furan-2-ylmethyl)methanamine
CID 96997534
N-[(1-ethylpyrazol-4-yl)methyl]-1-[2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine
CID 71929279
N-[(1-ethylpyrazol-4-yl)methyl]-1-[(2S,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine
CID 97060263
1-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]-N-(pyridin-2-ylmethyl)methanamine
CID 97060257
1-[(2R,3R)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]-N-(pyridin-2-ylmethyl)methanamine
CID 97060259
2-(1-ethylpyrazol-4-yl)oxolan-3-amine
CID 103848592

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2,4-difluorophenyl)-N-[[(2S,3R)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methyl]propan-1-amine?
The IUPAC name of (1S)-1-(2,4-difluorophenyl)-N-[[(2S,3R)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methyl]propan-1-amine (CID 97025833) is (1S)-1-(2,4-difluorophenyl)-N-[[(2S,3R)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methyl]propan-1-amine.
What is the SMILES notation for (1S)-1-(2,4-difluorophenyl)-N-[[(2S,3R)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methyl]propan-1-amine?
The canonical SMILES for (1S)-1-(2,4-difluorophenyl)-N-[[(2S,3R)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methyl]propan-1-amine is CC[C@H](NC[C@H]1CCO[C@@H]1c1cnn(CC)c1)c1ccc(F)cc1F.
What is the InChIKey of (1S)-1-(2,4-difluorophenyl)-N-[[(2S,3R)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methyl]propan-1-amine?
The InChIKey is SYMHHTHZAYNWNH-VMDGZTHMSA-N. The full InChI is InChI=1S/C19H25F2N3O/c1-3-18(16-6-5-15(20)9-17(16)21)22-10-13-7-8-25-19(13)14-11-23-24(4-2)12-14/h5-6,9,11-13,18-19,22H,3-4,7-8,10H2,1-2H3/t13-,18+,19+/m1/s1.
What are the key properties of (1S)-1-(2,4-difluorophenyl)-N-[[(2S,3R)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methyl]propan-1-amine?
(1S)-1-(2,4-difluorophenyl)-N-[[(2S,3R)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methyl]propan-1-amine has a molecular weight of 349.43 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2,4-difluorophenyl)-N-[[(2S,3R)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methyl]propan-1-amine is sourced from PubChem (CID 97025833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).