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

C26H31Cl2N5O3 — CID 74767282

IUPAC1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-[(1-methylazetidin-3-yl)methoxy]-1-phenylpyrazol-5-yl]urea
SMILESCOCCCc1cc(Cl)c(Cl)cc1NC(=O)Nc1c(C)c(OCC2CN(C)C2)nn1-c1ccccc1
InChIInChI=1S/C26H31Cl2N5O3/c1-17-24(30-26(34)29-23-13-22(28)21(27)12-19(23)8-7-11-35-3)33(20-9-5-4-6-10-20)31-25(17)36-16-18-14-32(2)15-18/h4-6,9-10,12-13,18H,7-8,11,14-16H2,1-3H3,(H2,29,30,34)
InChIKeyFXLSHQRRPCCHBD-UHFFFAOYSA-N
MW532.47 g/mol
LogP5.65
Rot. Bonds10

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

1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-[(1-methylazetidin-3-yl)methoxy]-1-phenylpyrazol-5-yl]urea (PubChem CID 74767282) has the molecular formula C26H31Cl2N5O3 and a molecular weight of 532.47 g/mol. Its IUPAC name is 1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-[(1-methylazetidin-3-yl)methoxy]-1-phenylpyrazol-5-yl]urea.

Molecular Properties

Compound Name1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-[(1-methylazetidin-3-yl)methoxy]-1-phenylpyrazol-5-yl]urea
PubChem CID74767282
Molecular FormulaC26H31Cl2N5O3
Molecular Weight532.47 g/mol
Exact Mass531.18
IUPAC Name1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-[(1-methylazetidin-3-yl)methoxy]-1-phenylpyrazol-5-yl]urea
SMILESCOCCCc1cc(Cl)c(Cl)cc1NC(=O)Nc1c(C)c(OCC2CN(C)C2)nn1-c1ccccc1
InChIInChI=1S/C26H31Cl2N5O3/c1-17-24(30-26(34)29-23-13-22(28)21(27)12-19(23)8-7-11-35-3)33(20-9-5-4-6-10-20)31-25(17)36-16-18-14-32(2)15-18/h4-6,9-10,12-13,18H,7-8,11,14-16H2,1-3H3,(H2,29,30,34)
InChIKeyFXLSHQRRPCCHBD-UHFFFAOYSA-N
XLogP5.65
TPSA80.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.47
LogP ≤ 55.65
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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Frequently Asked Questions

What is the IUPAC name of 1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-[(1-methylazetidin-3-yl)methoxy]-1-phenylpyrazol-5-yl]urea?
The IUPAC name of 1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-[(1-methylazetidin-3-yl)methoxy]-1-phenylpyrazol-5-yl]urea (CID 74767282) is 1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-[(1-methylazetidin-3-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-[(1-methylazetidin-3-yl)methoxy]-1-phenylpyrazol-5-yl]urea?
The canonical SMILES for 1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-[(1-methylazetidin-3-yl)methoxy]-1-phenylpyrazol-5-yl]urea is COCCCc1cc(Cl)c(Cl)cc1NC(=O)Nc1c(C)c(OCC2CN(C)C2)nn1-c1ccccc1.
What is the InChIKey of 1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-[(1-methylazetidin-3-yl)methoxy]-1-phenylpyrazol-5-yl]urea?
The InChIKey is FXLSHQRRPCCHBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31Cl2N5O3/c1-17-24(30-26(34)29-23-13-22(28)21(27)12-19(23)8-7-11-35-3)33(20-9-5-4-6-10-20)31-25(17)36-16-18-14-32(2)15-18/h4-6,9-10,12-13,18H,7-8,11,14-16H2,1-3H3,(H2,29,30,34).
What are the key properties of 1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-[(1-methylazetidin-3-yl)methoxy]-1-phenylpyrazol-5-yl]urea?
1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-[(1-methylazetidin-3-yl)methoxy]-1-phenylpyrazol-5-yl]urea has a molecular weight of 532.47 g/mol, XLogP of 5.65, 10 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-methylazetidin-3-yl)methoxy]-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 74767282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).