1-[(1R)-1-(2-fluorophenyl)ethyl]-1-methyl-3-[1-[[(2S)-oxolan-2-yl]methyl]pyrazol-4-yl]urea

C18H23FN4O2 — CID 96567744

IUPAC1-[(1R)-1-(2-fluorophenyl)ethyl]-1-methyl-3-[1-[[(2S)-oxolan-2-yl]methyl]pyrazol-4-yl]urea
SMILESC[C@H](c1ccccc1F)N(C)C(=O)Nc1cnn(C[C@@H]2CCCO2)c1
InChIInChI=1S/C18H23FN4O2/c1-13(16-7-3-4-8-17(16)19)22(2)18(24)21-14-10-20-23(11-14)12-15-6-5-9-25-15/h3-4,7-8,10-11,13,15H,5-6,9,12H2,1-2H3,(H,21,24)/t13-,15+/m1/s1
InChIKeyDKZNQANZKFOMNB-HIFRSBDPSA-N
MW346.41 g/mol
LogP3.43
Rot. Bonds5

About 1-[(1R)-1-(2-fluorophenyl)ethyl]-1-methyl-3-[1-[[(2S)-oxolan-2-yl]methyl]pyrazol-4-yl]urea

1-[(1R)-1-(2-fluorophenyl)ethyl]-1-methyl-3-[1-[[(2S)-oxolan-2-yl]methyl]pyrazol-4-yl]urea (PubChem CID 96567744) has the molecular formula C18H23FN4O2 and a molecular weight of 346.41 g/mol. Its IUPAC name is 1-[(1R)-1-(2-fluorophenyl)ethyl]-1-methyl-3-[1-[[(2S)-oxolan-2-yl]methyl]pyrazol-4-yl]urea.

Molecular Properties

Compound Name1-[(1R)-1-(2-fluorophenyl)ethyl]-1-methyl-3-[1-[[(2S)-oxolan-2-yl]methyl]pyrazol-4-yl]urea
PubChem CID96567744
Molecular FormulaC18H23FN4O2
Molecular Weight346.41 g/mol
Exact Mass346.18
IUPAC Name1-[(1R)-1-(2-fluorophenyl)ethyl]-1-methyl-3-[1-[[(2S)-oxolan-2-yl]methyl]pyrazol-4-yl]urea
SMILESC[C@H](c1ccccc1F)N(C)C(=O)Nc1cnn(C[C@@H]2CCCO2)c1
InChIInChI=1S/C18H23FN4O2/c1-13(16-7-3-4-8-17(16)19)22(2)18(24)21-14-10-20-23(11-14)12-15-6-5-9-25-15/h3-4,7-8,10-11,13,15H,5-6,9,12H2,1-2H3,(H,21,24)/t13-,15+/m1/s1
InChIKeyDKZNQANZKFOMNB-HIFRSBDPSA-N
XLogP3.43
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-methyl-1-[(1R)-1-(4-methylphenyl)ethyl]-3-[1-[[(2R)-oxolan-2-yl]methyl]pyrazol-4-yl]urea
CID 95899503
1-methoxy-1-methyl-3-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]urea
CID 75393767
2-bromo-N-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]propanamide
CID 107903884
1-(cyclobutylmethyl)-1-methyl-3-[1-[[(2S)-oxolan-2-yl]methyl]pyrazol-4-yl]urea
CID 96567749
2-[1-[[1-(oxolan-2-ylmethyl)pyrazol-4-yl]amino]ethyl]phenol
CID 43745581
1-[(4-methoxyphenyl)methyl]-1-methyl-3-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]urea
CID 136527849
N-[(2-methylphenyl)methyl]-N'-[1-[[(2R)-oxolan-2-yl]methyl]pyrazol-4-yl]oxamide
CID 96539643
1-(2-methyl-1-phenylpropyl)-3-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]urea
CID 87038237
2-(3-fluoro-2-pyridinyl)-N-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]acetamide
CID 167784514
2-(2-fluorophenoxy)-N-[1-[[(2R)-oxan-2-yl]methyl]pyrazol-4-yl]acetamide
CID 129354491
3-fluoro-4-methoxy-N-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]benzamide
CID 86999899
1-[1-(oxan-2-ylmethyl)pyrazol-4-yl]-3-propan-2-ylurea
CID 121145347

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(2-fluorophenyl)ethyl]-1-methyl-3-[1-[[(2S)-oxolan-2-yl]methyl]pyrazol-4-yl]urea?
The IUPAC name of 1-[(1R)-1-(2-fluorophenyl)ethyl]-1-methyl-3-[1-[[(2S)-oxolan-2-yl]methyl]pyrazol-4-yl]urea (CID 96567744) is 1-[(1R)-1-(2-fluorophenyl)ethyl]-1-methyl-3-[1-[[(2S)-oxolan-2-yl]methyl]pyrazol-4-yl]urea.
What is the SMILES notation for 1-[(1R)-1-(2-fluorophenyl)ethyl]-1-methyl-3-[1-[[(2S)-oxolan-2-yl]methyl]pyrazol-4-yl]urea?
The canonical SMILES for 1-[(1R)-1-(2-fluorophenyl)ethyl]-1-methyl-3-[1-[[(2S)-oxolan-2-yl]methyl]pyrazol-4-yl]urea is C[C@H](c1ccccc1F)N(C)C(=O)Nc1cnn(C[C@@H]2CCCO2)c1.
What is the InChIKey of 1-[(1R)-1-(2-fluorophenyl)ethyl]-1-methyl-3-[1-[[(2S)-oxolan-2-yl]methyl]pyrazol-4-yl]urea?
The InChIKey is DKZNQANZKFOMNB-HIFRSBDPSA-N. The full InChI is InChI=1S/C18H23FN4O2/c1-13(16-7-3-4-8-17(16)19)22(2)18(24)21-14-10-20-23(11-14)12-15-6-5-9-25-15/h3-4,7-8,10-11,13,15H,5-6,9,12H2,1-2H3,(H,21,24)/t13-,15+/m1/s1.
What are the key properties of 1-[(1R)-1-(2-fluorophenyl)ethyl]-1-methyl-3-[1-[[(2S)-oxolan-2-yl]methyl]pyrazol-4-yl]urea?
1-[(1R)-1-(2-fluorophenyl)ethyl]-1-methyl-3-[1-[[(2S)-oxolan-2-yl]methyl]pyrazol-4-yl]urea has a molecular weight of 346.41 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(2-fluorophenyl)ethyl]-1-methyl-3-[1-[[(2S)-oxolan-2-yl]methyl]pyrazol-4-yl]urea is sourced from PubChem (CID 96567744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).