(2S)-1-[[3-ethyl-1-(4-fluorophenyl)-5-phenoxypyrazol-4-yl]methyl-(furan-2-ylmethyl)amino]butan-2-ol

C27H30FN3O3 — CID 93217867

IUPAC(2S)-1-[[3-ethyl-1-(4-fluorophenyl)-5-phenoxypyrazol-4-yl]methyl-(furan-2-ylmethyl)amino]butan-2-ol
SMILESCCc1nn(-c2ccc(F)cc2)c(Oc2ccccc2)c1CN(Cc1ccco1)C[C@@H](O)CC
InChIInChI=1S/C27H30FN3O3/c1-3-22(32)17-30(18-24-11-8-16-33-24)19-25-26(4-2)29-31(21-14-12-20(28)13-15-21)27(25)34-23-9-6-5-7-10-23/h5-16,22,32H,3-4,17-19H2,1-2H3/t22-/m0/s1
InChIKeyMQXZJKFQMPBMNZ-QFIPXVFZSA-N
MW463.55 g/mol
LogP5.73
Rot. Bonds11

About (2S)-1-[[3-ethyl-1-(4-fluorophenyl)-5-phenoxypyrazol-4-yl]methyl-(furan-2-ylmethyl)amino]butan-2-ol

(2S)-1-[[3-ethyl-1-(4-fluorophenyl)-5-phenoxypyrazol-4-yl]methyl-(furan-2-ylmethyl)amino]butan-2-ol (PubChem CID 93217867) has the molecular formula C27H30FN3O3 and a molecular weight of 463.55 g/mol. Its IUPAC name is (2S)-1-[[3-ethyl-1-(4-fluorophenyl)-5-phenoxypyrazol-4-yl]methyl-(furan-2-ylmethyl)amino]butan-2-ol.

Molecular Properties

Compound Name(2S)-1-[[3-ethyl-1-(4-fluorophenyl)-5-phenoxypyrazol-4-yl]methyl-(furan-2-ylmethyl)amino]butan-2-ol
PubChem CID93217867
Molecular FormulaC27H30FN3O3
Molecular Weight463.55 g/mol
Exact Mass463.23
IUPAC Name(2S)-1-[[3-ethyl-1-(4-fluorophenyl)-5-phenoxypyrazol-4-yl]methyl-(furan-2-ylmethyl)amino]butan-2-ol
SMILESCCc1nn(-c2ccc(F)cc2)c(Oc2ccccc2)c1CN(Cc1ccco1)C[C@@H](O)CC
InChIInChI=1S/C27H30FN3O3/c1-3-22(32)17-30(18-24-11-8-16-33-24)19-25-26(4-2)29-31(21-14-12-20(28)13-15-21)27(25)34-23-9-6-5-7-10-23/h5-16,22,32H,3-4,17-19H2,1-2H3/t22-/m0/s1
InChIKeyMQXZJKFQMPBMNZ-QFIPXVFZSA-N
XLogP5.73
TPSA63.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.55
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-(furan-2-ylmethyl)amino]propan-2-ol
CID 46029413
(2R)-1-ethoxy-3-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-(furan-2-ylmethyl)amino]propan-2-ol
CID 93224496
(2S)-1-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-(furan-2-ylmethyl)amino]hex-5-en-2-ol
CID 93224488
(2S)-1-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-(furan-2-ylmethyl)amino]-3-prop-2-ynoxypropan-2-ol
CID 93224493
N-[[3-ethyl-1-(4-fluorophenyl)-5-phenoxypyrazol-4-yl]methyl]-N-(furan-2-ylmethyl)cyclobutanecarboxamide
CID 51068632
(2S)-1-[furan-2-ylmethyl-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]butan-2-ol
CID 93218387
(2R)-1-[furan-2-ylmethyl-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]butan-2-ol
CID 93218389
1-[furan-2-ylmethyl-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]butan-2-ol
CID 46025945
1-[furan-2-ylmethyl-[(1-methyl-5-phenoxy-3-phenylpyrazol-4-yl)methyl]amino]butan-2-ol
CID 46026618
1-[furan-2-ylmethyl-[(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl]amino]-3-methoxypropan-2-ol
CID 46026653
1-[[3-ethyl-5-(4-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-methoxypropan-2-ol
CID 46025753
1-[furan-2-ylmethyl-[(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl]amino]propan-2-ol
CID 46026649

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[3-ethyl-1-(4-fluorophenyl)-5-phenoxypyrazol-4-yl]methyl-(furan-2-ylmethyl)amino]butan-2-ol?
The IUPAC name of (2S)-1-[[3-ethyl-1-(4-fluorophenyl)-5-phenoxypyrazol-4-yl]methyl-(furan-2-ylmethyl)amino]butan-2-ol (CID 93217867) is (2S)-1-[[3-ethyl-1-(4-fluorophenyl)-5-phenoxypyrazol-4-yl]methyl-(furan-2-ylmethyl)amino]butan-2-ol.
What is the SMILES notation for (2S)-1-[[3-ethyl-1-(4-fluorophenyl)-5-phenoxypyrazol-4-yl]methyl-(furan-2-ylmethyl)amino]butan-2-ol?
The canonical SMILES for (2S)-1-[[3-ethyl-1-(4-fluorophenyl)-5-phenoxypyrazol-4-yl]methyl-(furan-2-ylmethyl)amino]butan-2-ol is CCc1nn(-c2ccc(F)cc2)c(Oc2ccccc2)c1CN(Cc1ccco1)C[C@@H](O)CC.
What is the InChIKey of (2S)-1-[[3-ethyl-1-(4-fluorophenyl)-5-phenoxypyrazol-4-yl]methyl-(furan-2-ylmethyl)amino]butan-2-ol?
The InChIKey is MQXZJKFQMPBMNZ-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H30FN3O3/c1-3-22(32)17-30(18-24-11-8-16-33-24)19-25-26(4-2)29-31(21-14-12-20(28)13-15-21)27(25)34-23-9-6-5-7-10-23/h5-16,22,32H,3-4,17-19H2,1-2H3/t22-/m0/s1.
What are the key properties of (2S)-1-[[3-ethyl-1-(4-fluorophenyl)-5-phenoxypyrazol-4-yl]methyl-(furan-2-ylmethyl)amino]butan-2-ol?
(2S)-1-[[3-ethyl-1-(4-fluorophenyl)-5-phenoxypyrazol-4-yl]methyl-(furan-2-ylmethyl)amino]butan-2-ol has a molecular weight of 463.55 g/mol, XLogP of 5.73, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[3-ethyl-1-(4-fluorophenyl)-5-phenoxypyrazol-4-yl]methyl-(furan-2-ylmethyl)amino]butan-2-ol is sourced from PubChem (CID 93217867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).