1-[(1S,2S)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-3-[1-(2-methoxyethyl)pyrazol-4-yl]urea

C16H21FN4O3 — CID 95979762

IUPAC1-[(1S,2S)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-3-[1-(2-methoxyethyl)pyrazol-4-yl]urea
SMILESCOCCn1cc(NC(=O)N[C@@H](C)[C@@H](O)c2ccc(F)cc2)cn1
InChIInChI=1S/C16H21FN4O3/c1-11(15(22)12-3-5-13(17)6-4-12)19-16(23)20-14-9-18-21(10-14)7-8-24-2/h3-6,9-11,15,22H,7-8H2,1-2H3,(H2,19,20,23)/t11-,15+/m0/s1
InChIKeyITTQWXZPFVECFY-XHDPSFHLSA-N
MW336.37 g/mol
LogP1.91
Rot. Bonds7

About 1-[(1S,2S)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-3-[1-(2-methoxyethyl)pyrazol-4-yl]urea

1-[(1S,2S)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-3-[1-(2-methoxyethyl)pyrazol-4-yl]urea (PubChem CID 95979762) has the molecular formula C16H21FN4O3 and a molecular weight of 336.37 g/mol. Its IUPAC name is 1-[(1S,2S)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-3-[1-(2-methoxyethyl)pyrazol-4-yl]urea.

Molecular Properties

Compound Name1-[(1S,2S)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-3-[1-(2-methoxyethyl)pyrazol-4-yl]urea
PubChem CID95979762
Molecular FormulaC16H21FN4O3
Molecular Weight336.37 g/mol
Exact Mass336.16
IUPAC Name1-[(1S,2S)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-3-[1-(2-methoxyethyl)pyrazol-4-yl]urea
SMILESCOCCn1cc(NC(=O)N[C@@H](C)[C@@H](O)c2ccc(F)cc2)cn1
InChIInChI=1S/C16H21FN4O3/c1-11(15(22)12-3-5-13(17)6-4-12)19-16(23)20-14-9-18-21(10-14)7-8-24-2/h3-6,9-11,15,22H,7-8H2,1-2H3,(H2,19,20,23)/t11-,15+/m0/s1
InChIKeyITTQWXZPFVECFY-XHDPSFHLSA-N
XLogP1.91
TPSA88.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-3-[1-(2-methoxyethyl)pyrazol-4-yl]urea
CID 94031186
1-[1-(2-methoxyethyl)pyrazol-4-yl]-3-[(1R)-1-pyridin-3-ylethyl]urea
CID 95130177
1-[1-(2-methoxyethyl)pyrazol-4-yl]-3-[(1S)-1-pyridin-3-ylethyl]urea
CID 95130176
(2R)-2-[[1-(2-methoxyethyl)pyrazol-4-yl]carbamoylamino]-4-methylpentanoic acid
CID 78976075
(2R)-3-hydroxy-2-[[1-(2-methoxyethyl)pyrazol-4-yl]carbamoylamino]propanoic acid
CID 80756362
(2R)-2-amino-N-[1-(2-methoxyethyl)pyrazol-4-yl]propanamide;hydrochloride
CID 119292252
methyl N-[(2R)-1-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 95148726
1-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-3-[2-(4-fluorophenyl)-2-hydroxyethyl]urea
CID 111578722
1-[1-(2-methoxyethyl)pyrazol-4-yl]-3-[(1R)-1-[(2R)-oxolan-2-yl]ethyl]urea
CID 94031414
1-[6-(dimethylamino)-3-pyridinyl]-3-[1-(4-fluorophenyl)-1-hydroxypropan-2-yl]urea
CID 111116864
3-[1-(2-methoxyethyl)pyrazol-4-yl]-1-[(1R)-1-(2-methoxyphenyl)ethyl]-1-methylurea
CID 94031894
3-[1-(2-methoxyethyl)pyrazol-4-yl]-1-[(1S)-1-(2-methoxyphenyl)ethyl]-1-methylurea
CID 94031893

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-3-[1-(2-methoxyethyl)pyrazol-4-yl]urea?
The IUPAC name of 1-[(1S,2S)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-3-[1-(2-methoxyethyl)pyrazol-4-yl]urea (CID 95979762) is 1-[(1S,2S)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-3-[1-(2-methoxyethyl)pyrazol-4-yl]urea.
What is the SMILES notation for 1-[(1S,2S)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-3-[1-(2-methoxyethyl)pyrazol-4-yl]urea?
The canonical SMILES for 1-[(1S,2S)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-3-[1-(2-methoxyethyl)pyrazol-4-yl]urea is COCCn1cc(NC(=O)N[C@@H](C)[C@@H](O)c2ccc(F)cc2)cn1.
What is the InChIKey of 1-[(1S,2S)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-3-[1-(2-methoxyethyl)pyrazol-4-yl]urea?
The InChIKey is ITTQWXZPFVECFY-XHDPSFHLSA-N. The full InChI is InChI=1S/C16H21FN4O3/c1-11(15(22)12-3-5-13(17)6-4-12)19-16(23)20-14-9-18-21(10-14)7-8-24-2/h3-6,9-11,15,22H,7-8H2,1-2H3,(H2,19,20,23)/t11-,15+/m0/s1.
What are the key properties of 1-[(1S,2S)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-3-[1-(2-methoxyethyl)pyrazol-4-yl]urea?
1-[(1S,2S)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-3-[1-(2-methoxyethyl)pyrazol-4-yl]urea has a molecular weight of 336.37 g/mol, XLogP of 1.91, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-3-[1-(2-methoxyethyl)pyrazol-4-yl]urea is sourced from PubChem (CID 95979762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).