1-[3-[(2S)-2-hydroxy-3-methoxypropoxy]-4-methyl-1-phenylpyrazol-5-yl]-3-methylurea

C16H22N4O4 — CID 126548143

IUPAC1-[3-[(2S)-2-hydroxy-3-methoxypropoxy]-4-methyl-1-phenylpyrazol-5-yl]-3-methylurea
SMILESCNC(=O)Nc1c(C)c(OC[C@@H](O)COC)nn1-c1ccccc1
InChIInChI=1S/C16H22N4O4/c1-11-14(18-16(22)17-2)20(12-7-5-4-6-8-12)19-15(11)24-10-13(21)9-23-3/h4-8,13,21H,9-10H2,1-3H3,(H2,17,18,22)/t13-/m0/s1
InChIKeyJVJSJYJSRQDYKQ-ZDUSSCGKSA-N
MW334.38 g/mol
LogP1.32
Rot. Bonds7

About 1-[3-[(2S)-2-hydroxy-3-methoxypropoxy]-4-methyl-1-phenylpyrazol-5-yl]-3-methylurea

1-[3-[(2S)-2-hydroxy-3-methoxypropoxy]-4-methyl-1-phenylpyrazol-5-yl]-3-methylurea (PubChem CID 126548143) has the molecular formula C16H22N4O4 and a molecular weight of 334.38 g/mol. Its IUPAC name is 1-[3-[(2S)-2-hydroxy-3-methoxypropoxy]-4-methyl-1-phenylpyrazol-5-yl]-3-methylurea.

Molecular Properties

Compound Name1-[3-[(2S)-2-hydroxy-3-methoxypropoxy]-4-methyl-1-phenylpyrazol-5-yl]-3-methylurea
PubChem CID126548143
Molecular FormulaC16H22N4O4
Molecular Weight334.38 g/mol
Exact Mass334.16
IUPAC Name1-[3-[(2S)-2-hydroxy-3-methoxypropoxy]-4-methyl-1-phenylpyrazol-5-yl]-3-methylurea
SMILESCNC(=O)Nc1c(C)c(OC[C@@H](O)COC)nn1-c1ccccc1
InChIInChI=1S/C16H22N4O4/c1-11-14(18-16(22)17-2)20(12-7-5-4-6-8-12)19-15(11)24-10-13(21)9-23-3/h4-8,13,21H,9-10H2,1-3H3,(H2,17,18,22)/t13-/m0/s1
InChIKeyJVJSJYJSRQDYKQ-ZDUSSCGKSA-N
XLogP1.32
TPSA97.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3-methoxy-4-methyl-1-phenylpyrazol-5-yl)-3-methylurea
CID 123778473
[3-[(2S)-2-hydroxypropoxy]-4-methyl-1-phenylpyrazol-5-yl]urea
CID 71041411
phenyl N-[3-[(2S)-2-hydroxypropoxy]-4-methyl-1-phenylpyrazol-5-yl]carbamate
CID 89189178
1-[3-(2,3-dihydroxypropoxy)-4-methyl-1-phenylpyrazol-5-yl]-3-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl]urea
CID 122530460
1-[3-(2-hydroxyethoxy)-4-methyl-1-phenylpyrazol-5-yl]-3-[[5-(methoxymethyl)-2-methylphenyl]methyl]urea
CID 122547251
1-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(2-hydroxypropoxy)-4-methyl-1-phenylpyrazol-5-yl]urea
CID 118128729
1-[3-[(2S)-2,3-dihydroxypropoxy]-4-methyl-1-phenylpyrazol-5-yl]-3-[(3R,4S)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
CID 118128542
4-[4-methyl-5-(methylamino)-1-phenylpyrazol-3-yl]oxybutanal
CID 145228971
phenyl N-[3-(2-fluoroethoxy)-4-methyl-1-phenylpyrazol-5-yl]carbamate
CID 118128540
1-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]urea
CID 71470654
1-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)-3-[(3R,4S)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]urea
CID 118129064
phenyl N-(3-methoxy-4-methyl-1-phenylpyrazol-5-yl)carbamate
CID 90168580

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2S)-2-hydroxy-3-methoxypropoxy]-4-methyl-1-phenylpyrazol-5-yl]-3-methylurea?
The IUPAC name of 1-[3-[(2S)-2-hydroxy-3-methoxypropoxy]-4-methyl-1-phenylpyrazol-5-yl]-3-methylurea (CID 126548143) is 1-[3-[(2S)-2-hydroxy-3-methoxypropoxy]-4-methyl-1-phenylpyrazol-5-yl]-3-methylurea.
What is the SMILES notation for 1-[3-[(2S)-2-hydroxy-3-methoxypropoxy]-4-methyl-1-phenylpyrazol-5-yl]-3-methylurea?
The canonical SMILES for 1-[3-[(2S)-2-hydroxy-3-methoxypropoxy]-4-methyl-1-phenylpyrazol-5-yl]-3-methylurea is CNC(=O)Nc1c(C)c(OC[C@@H](O)COC)nn1-c1ccccc1.
What is the InChIKey of 1-[3-[(2S)-2-hydroxy-3-methoxypropoxy]-4-methyl-1-phenylpyrazol-5-yl]-3-methylurea?
The InChIKey is JVJSJYJSRQDYKQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H22N4O4/c1-11-14(18-16(22)17-2)20(12-7-5-4-6-8-12)19-15(11)24-10-13(21)9-23-3/h4-8,13,21H,9-10H2,1-3H3,(H2,17,18,22)/t13-/m0/s1.
What are the key properties of 1-[3-[(2S)-2-hydroxy-3-methoxypropoxy]-4-methyl-1-phenylpyrazol-5-yl]-3-methylurea?
1-[3-[(2S)-2-hydroxy-3-methoxypropoxy]-4-methyl-1-phenylpyrazol-5-yl]-3-methylurea has a molecular weight of 334.38 g/mol, XLogP of 1.32, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2S)-2-hydroxy-3-methoxypropoxy]-4-methyl-1-phenylpyrazol-5-yl]-3-methylurea is sourced from PubChem (CID 126548143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).