1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-[[(2R)-4-methylmorpholin-2-yl]methoxy]-1-phenylpyrazol-5-yl]urea

C27H33Cl2N5O4 — CID 74767358

IUPAC1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-[[(2R)-4-methylmorpholin-2-yl]methoxy]-1-phenylpyrazol-5-yl]urea
SMILESCOCCCc1cc(Cl)c(Cl)cc1NC(=O)Nc1c(C)c(OC[C@H]2CN(C)CCO2)nn1-c1ccccc1
InChIInChI=1S/C27H33Cl2N5O4/c1-18-25(31-27(35)30-24-15-23(29)22(28)14-19(24)8-7-12-36-3)34(20-9-5-4-6-10-20)32-26(18)38-17-21-16-33(2)11-13-37-21/h4-6,9-10,14-15,21H,7-8,11-13,16-17H2,1-3H3,(H2,30,31,35)/t21-/m1/s1
InChIKeyZTWPVSKQXFLZFI-OAQYLSRUSA-N
MW562.50 g/mol
LogP5.42
Rot. Bonds10

About 1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-[[(2R)-4-methylmorpholin-2-yl]methoxy]-1-phenylpyrazol-5-yl]urea

1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-[[(2R)-4-methylmorpholin-2-yl]methoxy]-1-phenylpyrazol-5-yl]urea (PubChem CID 74767358) has the molecular formula C27H33Cl2N5O4 and a molecular weight of 562.50 g/mol. Its IUPAC name is 1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-[[(2R)-4-methylmorpholin-2-yl]methoxy]-1-phenylpyrazol-5-yl]urea.

Molecular Properties

Compound Name1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-[[(2R)-4-methylmorpholin-2-yl]methoxy]-1-phenylpyrazol-5-yl]urea
PubChem CID74767358
Molecular FormulaC27H33Cl2N5O4
Molecular Weight562.50 g/mol
Exact Mass561.19
IUPAC Name1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-[[(2R)-4-methylmorpholin-2-yl]methoxy]-1-phenylpyrazol-5-yl]urea
SMILESCOCCCc1cc(Cl)c(Cl)cc1NC(=O)Nc1c(C)c(OC[C@H]2CN(C)CCO2)nn1-c1ccccc1
InChIInChI=1S/C27H33Cl2N5O4/c1-18-25(31-27(35)30-24-15-23(29)22(28)14-19(24)8-7-12-36-3)34(20-9-5-4-6-10-20)32-26(18)38-17-21-16-33(2)11-13-37-21/h4-6,9-10,14-15,21H,7-8,11-13,16-17H2,1-3H3,(H2,30,31,35)/t21-/m1/s1
InChIKeyZTWPVSKQXFLZFI-OAQYLSRUSA-N
XLogP5.42
TPSA89.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.50
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[4,5-Dichloro-2-(3-methoxypropyl)phenyl]-3-[3-[(4-fluoropiperidin-4-yl)methoxy]-4-methyl-1-phenylpyrazol-5-yl]urea
CID 74767532
1-[5-Chloro-4-fluoro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-[(1-methylpiperidin-4-yl)methoxy]-1-phenylpyrazol-5-yl]urea
CID 74767123
1-[4,5-Dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-5-(1-methylpiperidin-4-yl)-2-phenylpyrazol-3-yl]urea
CID 74767120
1-[4,5-Dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-[2-(4-methylpiperazin-1-yl)ethoxy]-1-phenylpyrazol-5-yl]urea
CID 74767204
1-[4,5-Dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-[2-(1-methylpiperidin-4-yl)ethoxy]-1-phenylpyrazol-5-yl]urea
CID 74767205
1-[4,5-Dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-(1-methylpiperidin-4-yl)oxy-1-phenylpyrazol-5-yl]urea
CID 74767280
1-[4,5-Dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-[(1-methylazetidin-3-yl)methoxy]-1-phenylpyrazol-5-yl]urea
CID 74767282
1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-[[(3S)-1-methylpiperidin-3-yl]methoxy]-1-phenylpyrazol-5-yl]urea
CID 74767284
1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-[[(3R)-1-methylpiperidin-3-yl]methoxy]-1-phenylpyrazol-5-yl]urea
CID 74767357
1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-[[(2S)-4-methylmorpholin-2-yl]methoxy]-1-phenylpyrazol-5-yl]urea
CID 74767359
1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[3-[(2R)-2,3-dihydroxypropoxy]-4-methyl-1-phenylpyrazol-5-yl]urea
CID 74767361
1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-[[(2S)-morpholin-2-yl]methoxy]-1-phenylpyrazol-5-yl]urea;hydrochloride
CID 74767438

Frequently Asked Questions

What is the IUPAC name of 1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-[[(2R)-4-methylmorpholin-2-yl]methoxy]-1-phenylpyrazol-5-yl]urea?
The IUPAC name of 1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-[[(2R)-4-methylmorpholin-2-yl]methoxy]-1-phenylpyrazol-5-yl]urea (CID 74767358) is 1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-[[(2R)-4-methylmorpholin-2-yl]methoxy]-1-phenylpyrazol-5-yl]urea.
What is the SMILES notation for 1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-[[(2R)-4-methylmorpholin-2-yl]methoxy]-1-phenylpyrazol-5-yl]urea?
The canonical SMILES for 1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-[[(2R)-4-methylmorpholin-2-yl]methoxy]-1-phenylpyrazol-5-yl]urea is COCCCc1cc(Cl)c(Cl)cc1NC(=O)Nc1c(C)c(OC[C@H]2CN(C)CCO2)nn1-c1ccccc1.
What is the InChIKey of 1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-[[(2R)-4-methylmorpholin-2-yl]methoxy]-1-phenylpyrazol-5-yl]urea?
The InChIKey is ZTWPVSKQXFLZFI-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H33Cl2N5O4/c1-18-25(31-27(35)30-24-15-23(29)22(28)14-19(24)8-7-12-36-3)34(20-9-5-4-6-10-20)32-26(18)38-17-21-16-33(2)11-13-37-21/h4-6,9-10,14-15,21H,7-8,11-13,16-17H2,1-3H3,(H2,30,31,35)/t21-/m1/s1.
What are the key properties of 1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-[[(2R)-4-methylmorpholin-2-yl]methoxy]-1-phenylpyrazol-5-yl]urea?
1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-[[(2R)-4-methylmorpholin-2-yl]methoxy]-1-phenylpyrazol-5-yl]urea has a molecular weight of 562.50 g/mol, XLogP of 5.42, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-[[(2R)-4-methylmorpholin-2-yl]methoxy]-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 74767358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).