1-[[(3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]amino]-2-thiophen-3-ylpropan-2-ol

C18H20FN3OS — CID 110010798

IUPAC1-[[(3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]amino]-2-thiophen-3-ylpropan-2-ol
SMILESCn1cc(C(NCC(C)(O)c2ccsc2)c2cccc(F)c2)cn1
InChIInChI=1S/C18H20FN3OS/c1-18(23,15-6-7-24-11-15)12-20-17(14-9-21-22(2)10-14)13-4-3-5-16(19)8-13/h3-11,17,20,23H,12H2,1-2H3
InChIKeyZLZZXDVMDPIVGL-UHFFFAOYSA-N
MW345.44 g/mol
LogP3.21
Rot. Bonds6

About 1-[[(3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]amino]-2-thiophen-3-ylpropan-2-ol

1-[[(3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]amino]-2-thiophen-3-ylpropan-2-ol (PubChem CID 110010798) has the molecular formula C18H20FN3OS and a molecular weight of 345.44 g/mol. Its IUPAC name is 1-[[(3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]amino]-2-thiophen-3-ylpropan-2-ol.

Molecular Properties

Compound Name1-[[(3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]amino]-2-thiophen-3-ylpropan-2-ol
PubChem CID110010798
Molecular FormulaC18H20FN3OS
Molecular Weight345.44 g/mol
Exact Mass345.13
IUPAC Name1-[[(3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]amino]-2-thiophen-3-ylpropan-2-ol
SMILESCn1cc(C(NCC(C)(O)c2ccsc2)c2cccc(F)c2)cn1
InChIInChI=1S/C18H20FN3OS/c1-18(23,15-6-7-24-11-15)12-20-17(14-9-21-22(2)10-14)13-4-3-5-16(19)8-13/h3-11,17,20,23H,12H2,1-2H3
InChIKeyZLZZXDVMDPIVGL-UHFFFAOYSA-N
XLogP3.21
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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1-[2-(3-fluorophenyl)ethyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea
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1-(1-cyclopropylethylamino)-2-thiophen-3-ylpropan-2-ol
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N-[(3-chlorophenyl)-(1-methylpyrazol-4-yl)methyl]propan-1-amine
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(2S)-1-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]amino]-2-thiophen-3-ylpropan-2-ol
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2-(1-methylpyrazol-4-yl)-1-(propan-2-ylamino)propan-2-ol
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Frequently Asked Questions

What is the IUPAC name of 1-[[(3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]amino]-2-thiophen-3-ylpropan-2-ol?
The IUPAC name of 1-[[(3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]amino]-2-thiophen-3-ylpropan-2-ol (CID 110010798) is 1-[[(3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]amino]-2-thiophen-3-ylpropan-2-ol.
What is the SMILES notation for 1-[[(3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]amino]-2-thiophen-3-ylpropan-2-ol?
The canonical SMILES for 1-[[(3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]amino]-2-thiophen-3-ylpropan-2-ol is Cn1cc(C(NCC(C)(O)c2ccsc2)c2cccc(F)c2)cn1.
What is the InChIKey of 1-[[(3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]amino]-2-thiophen-3-ylpropan-2-ol?
The InChIKey is ZLZZXDVMDPIVGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3OS/c1-18(23,15-6-7-24-11-15)12-20-17(14-9-21-22(2)10-14)13-4-3-5-16(19)8-13/h3-11,17,20,23H,12H2,1-2H3.
What are the key properties of 1-[[(3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]amino]-2-thiophen-3-ylpropan-2-ol?
1-[[(3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]amino]-2-thiophen-3-ylpropan-2-ol has a molecular weight of 345.44 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]amino]-2-thiophen-3-ylpropan-2-ol is sourced from PubChem (CID 110010798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).