1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-(1-methylpiperidin-4-yl)oxy-1-phenylpyrazol-5-yl]urea

C27H33Cl2N5O3 — CID 74767280

IUPAC1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-(1-methylpiperidin-4-yl)oxy-1-phenylpyrazol-5-yl]urea
SMILESCOCCCc1cc(Cl)c(Cl)cc1NC(=O)Nc1c(C)c(OC2CCN(C)CC2)nn1-c1ccccc1
InChIInChI=1S/C27H33Cl2N5O3/c1-18-25(31-27(35)30-24-17-23(29)22(28)16-19(24)8-7-15-36-3)34(20-9-5-4-6-10-20)32-26(18)37-21-11-13-33(2)14-12-21/h4-6,9-10,16-17,21H,7-8,11-15H2,1-3H3,(H2,30,31,35)
InChIKeyQRPKOIZVNBPNAQ-UHFFFAOYSA-N
MW546.50 g/mol
LogP6.18
Rot. Bonds9

About 1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-(1-methylpiperidin-4-yl)oxy-1-phenylpyrazol-5-yl]urea

1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-(1-methylpiperidin-4-yl)oxy-1-phenylpyrazol-5-yl]urea (PubChem CID 74767280) has the molecular formula C27H33Cl2N5O3 and a molecular weight of 546.50 g/mol. Its IUPAC name is 1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-(1-methylpiperidin-4-yl)oxy-1-phenylpyrazol-5-yl]urea.

Molecular Properties

Compound Name1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-(1-methylpiperidin-4-yl)oxy-1-phenylpyrazol-5-yl]urea
PubChem CID74767280
Molecular FormulaC27H33Cl2N5O3
Molecular Weight546.50 g/mol
Exact Mass545.20
IUPAC Name1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-(1-methylpiperidin-4-yl)oxy-1-phenylpyrazol-5-yl]urea
SMILESCOCCCc1cc(Cl)c(Cl)cc1NC(=O)Nc1c(C)c(OC2CCN(C)CC2)nn1-c1ccccc1
InChIInChI=1S/C27H33Cl2N5O3/c1-18-25(31-27(35)30-24-17-23(29)22(28)16-19(24)8-7-15-36-3)34(20-9-5-4-6-10-20)32-26(18)37-21-11-13-33(2)14-12-21/h4-6,9-10,16-17,21H,7-8,11-15H2,1-3H3,(H2,30,31,35)
InChIKeyQRPKOIZVNBPNAQ-UHFFFAOYSA-N
XLogP6.18
TPSA80.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.50
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

US10351575, Example 46
CID 90169277
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-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-[[(2R)-4-methylmorpholin-2-yl]methoxy]-1-phenylpyrazol-5-yl]urea
CID 74767358
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

Frequently Asked Questions

What is the IUPAC name of 1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-(1-methylpiperidin-4-yl)oxy-1-phenylpyrazol-5-yl]urea?
The IUPAC name of 1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-(1-methylpiperidin-4-yl)oxy-1-phenylpyrazol-5-yl]urea (CID 74767280) is 1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-(1-methylpiperidin-4-yl)oxy-1-phenylpyrazol-5-yl]urea.
What is the SMILES notation for 1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-(1-methylpiperidin-4-yl)oxy-1-phenylpyrazol-5-yl]urea?
The canonical SMILES for 1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-(1-methylpiperidin-4-yl)oxy-1-phenylpyrazol-5-yl]urea is COCCCc1cc(Cl)c(Cl)cc1NC(=O)Nc1c(C)c(OC2CCN(C)CC2)nn1-c1ccccc1.
What is the InChIKey of 1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-(1-methylpiperidin-4-yl)oxy-1-phenylpyrazol-5-yl]urea?
The InChIKey is QRPKOIZVNBPNAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33Cl2N5O3/c1-18-25(31-27(35)30-24-17-23(29)22(28)16-19(24)8-7-15-36-3)34(20-9-5-4-6-10-20)32-26(18)37-21-11-13-33(2)14-12-21/h4-6,9-10,16-17,21H,7-8,11-15H2,1-3H3,(H2,30,31,35).
What are the key properties of 1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-(1-methylpiperidin-4-yl)oxy-1-phenylpyrazol-5-yl]urea?
1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-(1-methylpiperidin-4-yl)oxy-1-phenylpyrazol-5-yl]urea has a molecular weight of 546.50 g/mol, XLogP of 6.18, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-(1-methylpiperidin-4-yl)oxy-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 74767280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).