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

C27H33Cl2N5O2 — CID 74767120

IUPAC1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-5-(1-methylpiperidin-4-yl)-2-phenylpyrazol-3-yl]urea
SMILESCOCCCc1cc(Cl)c(Cl)cc1NC(=O)Nc1c(C)c(C2CCN(C)CC2)nn1-c1ccccc1
InChIInChI=1S/C27H33Cl2N5O2/c1-18-25(19-11-13-33(2)14-12-19)32-34(21-9-5-4-6-10-21)26(18)31-27(35)30-24-17-23(29)22(28)16-20(24)8-7-15-36-3/h4-6,9-10,16-17,19H,7-8,11-15H2,1-3H3,(H2,30,31,35)
InChIKeyZCIPAHPBGZZUEB-UHFFFAOYSA-N
MW530.50 g/mol
LogP6.52
Rot. Bonds8

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

1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-5-(1-methylpiperidin-4-yl)-2-phenylpyrazol-3-yl]urea (PubChem CID 74767120) has the molecular formula C27H33Cl2N5O2 and a molecular weight of 530.50 g/mol. Its IUPAC name is 1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-5-(1-methylpiperidin-4-yl)-2-phenylpyrazol-3-yl]urea.

Molecular Properties

Compound Name1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-5-(1-methylpiperidin-4-yl)-2-phenylpyrazol-3-yl]urea
PubChem CID74767120
Molecular FormulaC27H33Cl2N5O2
Molecular Weight530.50 g/mol
Exact Mass529.20
IUPAC Name1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-5-(1-methylpiperidin-4-yl)-2-phenylpyrazol-3-yl]urea
SMILESCOCCCc1cc(Cl)c(Cl)cc1NC(=O)Nc1c(C)c(C2CCN(C)CC2)nn1-c1ccccc1
InChIInChI=1S/C27H33Cl2N5O2/c1-18-25(19-11-13-33(2)14-12-19)32-34(21-9-5-4-6-10-21)26(18)31-27(35)30-24-17-23(29)22(28)16-20(24)8-7-15-36-3/h4-6,9-10,16-17,19H,7-8,11-15H2,1-3H3,(H2,30,31,35)
InChIKeyZCIPAHPBGZZUEB-UHFFFAOYSA-N
XLogP6.52
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.50
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-5-(1-methylpiperidin-4-yl)-2-phenylpyrazol-3-yl]urea?
The IUPAC name of 1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-5-(1-methylpiperidin-4-yl)-2-phenylpyrazol-3-yl]urea (CID 74767120) is 1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-5-(1-methylpiperidin-4-yl)-2-phenylpyrazol-3-yl]urea.
What is the SMILES notation for 1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-5-(1-methylpiperidin-4-yl)-2-phenylpyrazol-3-yl]urea?
The canonical SMILES for 1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-5-(1-methylpiperidin-4-yl)-2-phenylpyrazol-3-yl]urea is COCCCc1cc(Cl)c(Cl)cc1NC(=O)Nc1c(C)c(C2CCN(C)CC2)nn1-c1ccccc1.
What is the InChIKey of 1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-5-(1-methylpiperidin-4-yl)-2-phenylpyrazol-3-yl]urea?
The InChIKey is ZCIPAHPBGZZUEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33Cl2N5O2/c1-18-25(19-11-13-33(2)14-12-19)32-34(21-9-5-4-6-10-21)26(18)31-27(35)30-24-17-23(29)22(28)16-20(24)8-7-15-36-3/h4-6,9-10,16-17,19H,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-5-(1-methylpiperidin-4-yl)-2-phenylpyrazol-3-yl]urea?
1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-5-(1-methylpiperidin-4-yl)-2-phenylpyrazol-3-yl]urea has a molecular weight of 530.50 g/mol, XLogP of 6.52, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-5-(1-methylpiperidin-4-yl)-2-phenylpyrazol-3-yl]urea is sourced from PubChem (CID 74767120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).