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

C29H37Cl2N5O3 — CID 74767205

IUPAC1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-[2-(1-methylpiperidin-4-yl)ethoxy]-1-phenylpyrazol-5-yl]urea
SMILESCOCCCc1cc(Cl)c(Cl)cc1NC(=O)Nc1c(C)c(OCCC2CCN(C)CC2)nn1-c1ccccc1
InChIInChI=1S/C29H37Cl2N5O3/c1-20-27(33-29(37)32-26-19-25(31)24(30)18-22(26)8-7-16-38-3)36(23-9-5-4-6-10-23)34-28(20)39-17-13-21-11-14-35(2)15-12-21/h4-6,9-10,18-19,21H,7-8,11-17H2,1-3H3,(H2,32,33,37)
InChIKeyILJKYLUXAFWTMK-UHFFFAOYSA-N
MW574.55 g/mol
LogP6.82
Rot. Bonds11

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

1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-[2-(1-methylpiperidin-4-yl)ethoxy]-1-phenylpyrazol-5-yl]urea (PubChem CID 74767205) has the molecular formula C29H37Cl2N5O3 and a molecular weight of 574.55 g/mol. Its IUPAC name is 1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-[2-(1-methylpiperidin-4-yl)ethoxy]-1-phenylpyrazol-5-yl]urea.

Molecular Properties

Compound Name1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-[2-(1-methylpiperidin-4-yl)ethoxy]-1-phenylpyrazol-5-yl]urea
PubChem CID74767205
Molecular FormulaC29H37Cl2N5O3
Molecular Weight574.55 g/mol
Exact Mass573.23
IUPAC Name1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-[2-(1-methylpiperidin-4-yl)ethoxy]-1-phenylpyrazol-5-yl]urea
SMILESCOCCCc1cc(Cl)c(Cl)cc1NC(=O)Nc1c(C)c(OCCC2CCN(C)CC2)nn1-c1ccccc1
InChIInChI=1S/C29H37Cl2N5O3/c1-20-27(33-29(37)32-26-19-25(31)24(30)18-22(26)8-7-16-38-3)36(23-9-5-4-6-10-23)34-28(20)39-17-13-21-11-14-35(2)15-12-21/h4-6,9-10,18-19,21H,7-8,11-17H2,1-3H3,(H2,32,33,37)
InChIKeyILJKYLUXAFWTMK-UHFFFAOYSA-N
XLogP6.82
TPSA80.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.55
LogP ≤ 56.82
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-[2-(1-methylpiperidin-4-yl)ethoxy]-1-phenylpyrazol-5-yl]urea?
The IUPAC name of 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) is 1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-[2-(1-methylpiperidin-4-yl)ethoxy]-1-phenylpyrazol-5-yl]urea.
What is the SMILES notation for 1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-[2-(1-methylpiperidin-4-yl)ethoxy]-1-phenylpyrazol-5-yl]urea?
The canonical SMILES for 1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-[2-(1-methylpiperidin-4-yl)ethoxy]-1-phenylpyrazol-5-yl]urea is COCCCc1cc(Cl)c(Cl)cc1NC(=O)Nc1c(C)c(OCCC2CCN(C)CC2)nn1-c1ccccc1.
What is the InChIKey of 1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-[2-(1-methylpiperidin-4-yl)ethoxy]-1-phenylpyrazol-5-yl]urea?
The InChIKey is ILJKYLUXAFWTMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37Cl2N5O3/c1-20-27(33-29(37)32-26-19-25(31)24(30)18-22(26)8-7-16-38-3)36(23-9-5-4-6-10-23)34-28(20)39-17-13-21-11-14-35(2)15-12-21/h4-6,9-10,18-19,21H,7-8,11-17H2,1-3H3,(H2,32,33,37).
What are the key properties of 1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-[2-(1-methylpiperidin-4-yl)ethoxy]-1-phenylpyrazol-5-yl]urea?
1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-[2-(1-methylpiperidin-4-yl)ethoxy]-1-phenylpyrazol-5-yl]urea has a molecular weight of 574.55 g/mol, XLogP of 6.82, 11 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-[2-(1-methylpiperidin-4-yl)ethoxy]-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 74767205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).