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

C24H28Cl2N4O5 — CID 74767361

IUPAC1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[3-[(2R)-2,3-dihydroxypropoxy]-4-methyl-1-phenylpyrazol-5-yl]urea
SMILESCOCCCc1cc(Cl)c(Cl)cc1NC(=O)Nc1c(C)c(OC[C@H](O)CO)nn1-c1ccccc1
InChIInChI=1S/C24H28Cl2N4O5/c1-15-22(30(17-8-4-3-5-9-17)29-23(15)35-14-18(32)13-31)28-24(33)27-21-12-20(26)19(25)11-16(21)7-6-10-34-2/h3-5,8-9,11-12,18,31-32H,6-7,10,13-14H2,1-2H3,(H2,27,28,33)/t18-/m1/s1
InChIKeyXZBSWGNMRXZKDI-GOSISDBHSA-N
MW523.42 g/mol
LogP4.44
Rot. Bonds11

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

1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[3-[(2R)-2,3-dihydroxypropoxy]-4-methyl-1-phenylpyrazol-5-yl]urea (PubChem CID 74767361) has the molecular formula C24H28Cl2N4O5 and a molecular weight of 523.42 g/mol. Its IUPAC name is 1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[3-[(2R)-2,3-dihydroxypropoxy]-4-methyl-1-phenylpyrazol-5-yl]urea.

Molecular Properties

Compound Name1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[3-[(2R)-2,3-dihydroxypropoxy]-4-methyl-1-phenylpyrazol-5-yl]urea
PubChem CID74767361
Molecular FormulaC24H28Cl2N4O5
Molecular Weight523.42 g/mol
Exact Mass522.14
IUPAC Name1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[3-[(2R)-2,3-dihydroxypropoxy]-4-methyl-1-phenylpyrazol-5-yl]urea
SMILESCOCCCc1cc(Cl)c(Cl)cc1NC(=O)Nc1c(C)c(OC[C@H](O)CO)nn1-c1ccccc1
InChIInChI=1S/C24H28Cl2N4O5/c1-15-22(30(17-8-4-3-5-9-17)29-23(15)35-14-18(32)13-31)28-24(33)27-21-12-20(26)19(25)11-16(21)7-6-10-34-2/h3-5,8-9,11-12,18,31-32H,6-7,10,13-14H2,1-2H3,(H2,27,28,33)/t18-/m1/s1
InChIKeyXZBSWGNMRXZKDI-GOSISDBHSA-N
XLogP4.44
TPSA117.87 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.42
LogP ≤ 54.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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-[3-[(2R)-2,3-dihydroxypropoxy]-4-methyl-1-phenylpyrazol-5-yl]urea?
The IUPAC name of 1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[3-[(2R)-2,3-dihydroxypropoxy]-4-methyl-1-phenylpyrazol-5-yl]urea (CID 74767361) is 1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[3-[(2R)-2,3-dihydroxypropoxy]-4-methyl-1-phenylpyrazol-5-yl]urea.
What is the SMILES notation for 1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[3-[(2R)-2,3-dihydroxypropoxy]-4-methyl-1-phenylpyrazol-5-yl]urea?
The canonical SMILES for 1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[3-[(2R)-2,3-dihydroxypropoxy]-4-methyl-1-phenylpyrazol-5-yl]urea is COCCCc1cc(Cl)c(Cl)cc1NC(=O)Nc1c(C)c(OC[C@H](O)CO)nn1-c1ccccc1.
What is the InChIKey of 1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[3-[(2R)-2,3-dihydroxypropoxy]-4-methyl-1-phenylpyrazol-5-yl]urea?
The InChIKey is XZBSWGNMRXZKDI-GOSISDBHSA-N. The full InChI is InChI=1S/C24H28Cl2N4O5/c1-15-22(30(17-8-4-3-5-9-17)29-23(15)35-14-18(32)13-31)28-24(33)27-21-12-20(26)19(25)11-16(21)7-6-10-34-2/h3-5,8-9,11-12,18,31-32H,6-7,10,13-14H2,1-2H3,(H2,27,28,33)/t18-/m1/s1.
What are the key properties of 1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[3-[(2R)-2,3-dihydroxypropoxy]-4-methyl-1-phenylpyrazol-5-yl]urea?
1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[3-[(2R)-2,3-dihydroxypropoxy]-4-methyl-1-phenylpyrazol-5-yl]urea has a molecular weight of 523.42 g/mol, XLogP of 4.44, 11 rotatable bonds, 4 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-[3-[(2R)-2,3-dihydroxypropoxy]-4-methyl-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 74767361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).