1-[(2R,3S)-2-(1,3-dimethylpyrazol-4-yl)oxolan-3-yl]-3-[1-(4-fluorophenyl)butan-2-yl]urea

C20H27FN4O2 — CID 164640304

IUPAC1-[(2R,3S)-2-(1,3-dimethylpyrazol-4-yl)oxolan-3-yl]-3-[1-(4-fluorophenyl)butan-2-yl]urea
SMILESCCC(Cc1ccc(F)cc1)NC(=O)N[C@H]1CCO[C@@H]1c1cn(C)nc1C
InChIInChI=1S/C20H27FN4O2/c1-4-16(11-14-5-7-15(21)8-6-14)22-20(26)23-18-9-10-27-19(18)17-12-25(3)24-13(17)2/h5-8,12,16,18-19H,4,9-11H2,1-3H3,(H2,22,23,26)/t16?,18-,19+/m0/s1
InChIKeyCMIUEDILBWKIKA-NGFYBIIMSA-N
MW374.46 g/mol
LogP3.02
Rot. Bonds6

About 1-[(2R,3S)-2-(1,3-dimethylpyrazol-4-yl)oxolan-3-yl]-3-[1-(4-fluorophenyl)butan-2-yl]urea

1-[(2R,3S)-2-(1,3-dimethylpyrazol-4-yl)oxolan-3-yl]-3-[1-(4-fluorophenyl)butan-2-yl]urea (PubChem CID 164640304) has the molecular formula C20H27FN4O2 and a molecular weight of 374.46 g/mol. Its IUPAC name is 1-[(2R,3S)-2-(1,3-dimethylpyrazol-4-yl)oxolan-3-yl]-3-[1-(4-fluorophenyl)butan-2-yl]urea.

Molecular Properties

Compound Name1-[(2R,3S)-2-(1,3-dimethylpyrazol-4-yl)oxolan-3-yl]-3-[1-(4-fluorophenyl)butan-2-yl]urea
PubChem CID164640304
Molecular FormulaC20H27FN4O2
Molecular Weight374.46 g/mol
Exact Mass374.21
IUPAC Name1-[(2R,3S)-2-(1,3-dimethylpyrazol-4-yl)oxolan-3-yl]-3-[1-(4-fluorophenyl)butan-2-yl]urea
SMILESCCC(Cc1ccc(F)cc1)NC(=O)N[C@H]1CCO[C@@H]1c1cn(C)nc1C
InChIInChI=1S/C20H27FN4O2/c1-4-16(11-14-5-7-15(21)8-6-14)22-20(26)23-18-9-10-27-19(18)17-12-25(3)24-13(17)2/h5-8,12,16,18-19H,4,9-11H2,1-3H3,(H2,22,23,26)/t16?,18-,19+/m0/s1
InChIKeyCMIUEDILBWKIKA-NGFYBIIMSA-N
XLogP3.02
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S)-2-(1,3-dimethylpyrazol-4-yl)oxolan-3-yl]-3-[1-(4-fluorophenyl)butan-2-yl]urea?
The IUPAC name of 1-[(2R,3S)-2-(1,3-dimethylpyrazol-4-yl)oxolan-3-yl]-3-[1-(4-fluorophenyl)butan-2-yl]urea (CID 164640304) is 1-[(2R,3S)-2-(1,3-dimethylpyrazol-4-yl)oxolan-3-yl]-3-[1-(4-fluorophenyl)butan-2-yl]urea.
What is the SMILES notation for 1-[(2R,3S)-2-(1,3-dimethylpyrazol-4-yl)oxolan-3-yl]-3-[1-(4-fluorophenyl)butan-2-yl]urea?
The canonical SMILES for 1-[(2R,3S)-2-(1,3-dimethylpyrazol-4-yl)oxolan-3-yl]-3-[1-(4-fluorophenyl)butan-2-yl]urea is CCC(Cc1ccc(F)cc1)NC(=O)N[C@H]1CCO[C@@H]1c1cn(C)nc1C.
What is the InChIKey of 1-[(2R,3S)-2-(1,3-dimethylpyrazol-4-yl)oxolan-3-yl]-3-[1-(4-fluorophenyl)butan-2-yl]urea?
The InChIKey is CMIUEDILBWKIKA-NGFYBIIMSA-N. The full InChI is InChI=1S/C20H27FN4O2/c1-4-16(11-14-5-7-15(21)8-6-14)22-20(26)23-18-9-10-27-19(18)17-12-25(3)24-13(17)2/h5-8,12,16,18-19H,4,9-11H2,1-3H3,(H2,22,23,26)/t16?,18-,19+/m0/s1.
What are the key properties of 1-[(2R,3S)-2-(1,3-dimethylpyrazol-4-yl)oxolan-3-yl]-3-[1-(4-fluorophenyl)butan-2-yl]urea?
1-[(2R,3S)-2-(1,3-dimethylpyrazol-4-yl)oxolan-3-yl]-3-[1-(4-fluorophenyl)butan-2-yl]urea has a molecular weight of 374.46 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S)-2-(1,3-dimethylpyrazol-4-yl)oxolan-3-yl]-3-[1-(4-fluorophenyl)butan-2-yl]urea is sourced from PubChem (CID 164640304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).