1-[(2S)-2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-(2,5-dimethylpyrazol-3-yl)urea

C16H22N4O4 — CID 95129214

IUPAC1-[(2S)-2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-(2,5-dimethylpyrazol-3-yl)urea
SMILESCOc1ccc(OC)c([C@H](O)CNC(=O)Nc2cc(C)nn2C)c1
InChIInChI=1S/C16H22N4O4/c1-10-7-15(20(2)19-10)18-16(22)17-9-13(21)12-8-11(23-3)5-6-14(12)24-4/h5-8,13,21H,9H2,1-4H3,(H2,17,18,22)/t13-/m1/s1
InChIKeyQKGDCMXFHVAAPY-CYBMUJFWSA-N
MW334.38 g/mol
LogP1.60
Rot. Bonds6

About 1-[(2S)-2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-(2,5-dimethylpyrazol-3-yl)urea

1-[(2S)-2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-(2,5-dimethylpyrazol-3-yl)urea (PubChem CID 95129214) has the molecular formula C16H22N4O4 and a molecular weight of 334.38 g/mol. Its IUPAC name is 1-[(2S)-2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-(2,5-dimethylpyrazol-3-yl)urea.

Molecular Properties

Compound Name1-[(2S)-2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-(2,5-dimethylpyrazol-3-yl)urea
PubChem CID95129214
Molecular FormulaC16H22N4O4
Molecular Weight334.38 g/mol
Exact Mass334.16
IUPAC Name1-[(2S)-2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-(2,5-dimethylpyrazol-3-yl)urea
SMILESCOc1ccc(OC)c([C@H](O)CNC(=O)Nc2cc(C)nn2C)c1
InChIInChI=1S/C16H22N4O4/c1-10-7-15(20(2)19-10)18-16(22)17-9-13(21)12-8-11(23-3)5-6-14(12)24-4/h5-8,13,21H,9H2,1-4H3,(H2,17,18,22)/t13-/m1/s1
InChIKeyQKGDCMXFHVAAPY-CYBMUJFWSA-N
XLogP1.60
TPSA97.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(2R)-2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-pyridin-2-ylurea
CID 95129792
1-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(2,5-dimethylpyrazol-3-yl)urea
CID 94174620
2-bromo-N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]acetamide
CID 139669776
1-(3-chloro-4-methoxyphenyl)-3-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]urea
CID 55696560
1-[(2S)-2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-(4-propan-2-ylphenyl)urea
CID 51944364
1-(3-chloro-4-methylphenyl)-3-[(2R)-2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]urea
CID 51940999
4-[[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]carbamoylamino]-N,3-dimethylbenzamide
CID 55740597
1-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-[3-(5-methyltetrazol-1-yl)phenyl]urea
CID 55697872
1-[(2R)-2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-[(1R)-1-(5-methylfuran-2-yl)ethyl]urea
CID 94179735
(2S)-2-amino-N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]propanamide;hydrochloride
CID 119287235
1-[(2R)-2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-[(2R)-1-pyrazol-1-ylpropan-2-yl]urea
CID 95129996
N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-6-oxo-1-propylpyridazine-3-carboxamide
CID 55654282

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-(2,5-dimethylpyrazol-3-yl)urea?
The IUPAC name of 1-[(2S)-2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-(2,5-dimethylpyrazol-3-yl)urea (CID 95129214) is 1-[(2S)-2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-(2,5-dimethylpyrazol-3-yl)urea.
What is the SMILES notation for 1-[(2S)-2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-(2,5-dimethylpyrazol-3-yl)urea?
The canonical SMILES for 1-[(2S)-2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-(2,5-dimethylpyrazol-3-yl)urea is COc1ccc(OC)c([C@H](O)CNC(=O)Nc2cc(C)nn2C)c1.
What is the InChIKey of 1-[(2S)-2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-(2,5-dimethylpyrazol-3-yl)urea?
The InChIKey is QKGDCMXFHVAAPY-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H22N4O4/c1-10-7-15(20(2)19-10)18-16(22)17-9-13(21)12-8-11(23-3)5-6-14(12)24-4/h5-8,13,21H,9H2,1-4H3,(H2,17,18,22)/t13-/m1/s1.
What are the key properties of 1-[(2S)-2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-(2,5-dimethylpyrazol-3-yl)urea?
1-[(2S)-2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-(2,5-dimethylpyrazol-3-yl)urea has a molecular weight of 334.38 g/mol, XLogP of 1.60, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-(2,5-dimethylpyrazol-3-yl)urea is sourced from PubChem (CID 95129214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).