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

C27H32Cl2FN5O3 — CID 74767532

IUPAC1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[3-[(4-fluoropiperidin-4-yl)methoxy]-4-methyl-1-phenylpyrazol-5-yl]urea
SMILESCOCCCc1cc(Cl)c(Cl)cc1NC(=O)Nc1c(C)c(OCC2(F)CCNCC2)nn1-c1ccccc1
InChIInChI=1S/C27H32Cl2FN5O3/c1-18-24(33-26(36)32-23-16-22(29)21(28)15-19(23)7-6-14-37-2)35(20-8-4-3-5-9-20)34-25(18)38-17-27(30)10-12-31-13-11-27/h3-5,8-9,15-16,31H,6-7,10-14,17H2,1-2H3,(H2,32,33,36)
InChIKeyMOZUHGUVPAPMNH-UHFFFAOYSA-N
MW564.49 g/mol
LogP6.18
Rot. Bonds10

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

1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[3-[(4-fluoropiperidin-4-yl)methoxy]-4-methyl-1-phenylpyrazol-5-yl]urea (PubChem CID 74767532) has the molecular formula C27H32Cl2FN5O3 and a molecular weight of 564.49 g/mol. Its IUPAC name is 1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[3-[(4-fluoropiperidin-4-yl)methoxy]-4-methyl-1-phenylpyrazol-5-yl]urea.

Molecular Properties

Compound Name1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[3-[(4-fluoropiperidin-4-yl)methoxy]-4-methyl-1-phenylpyrazol-5-yl]urea
PubChem CID74767532
Molecular FormulaC27H32Cl2FN5O3
Molecular Weight564.49 g/mol
Exact Mass563.19
IUPAC Name1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[3-[(4-fluoropiperidin-4-yl)methoxy]-4-methyl-1-phenylpyrazol-5-yl]urea
SMILESCOCCCc1cc(Cl)c(Cl)cc1NC(=O)Nc1c(C)c(OCC2(F)CCNCC2)nn1-c1ccccc1
InChIInChI=1S/C27H32Cl2FN5O3/c1-18-24(33-26(36)32-23-16-22(29)21(28)15-19(23)7-6-14-37-2)35(20-8-4-3-5-9-20)34-25(18)38-17-27(30)10-12-31-13-11-27/h3-5,8-9,15-16,31H,6-7,10-14,17H2,1-2H3,(H2,32,33,36)
InChIKeyMOZUHGUVPAPMNH-UHFFFAOYSA-N
XLogP6.18
TPSA89.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.49
LogP ≤ 56.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[3-[(4-fluoropiperidin-4-yl)methoxy]-4-methyl-1-phenylpyrazol-5-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-[3-[(4-fluoropiperidin-4-yl)methoxy]-4-methyl-1-phenylpyrazol-5-yl]urea?
The IUPAC name of 1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[3-[(4-fluoropiperidin-4-yl)methoxy]-4-methyl-1-phenylpyrazol-5-yl]urea (CID 74767532) is 1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[3-[(4-fluoropiperidin-4-yl)methoxy]-4-methyl-1-phenylpyrazol-5-yl]urea.
What is the SMILES notation for 1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[3-[(4-fluoropiperidin-4-yl)methoxy]-4-methyl-1-phenylpyrazol-5-yl]urea?
The canonical SMILES for 1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[3-[(4-fluoropiperidin-4-yl)methoxy]-4-methyl-1-phenylpyrazol-5-yl]urea is COCCCc1cc(Cl)c(Cl)cc1NC(=O)Nc1c(C)c(OCC2(F)CCNCC2)nn1-c1ccccc1.
What is the InChIKey of 1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[3-[(4-fluoropiperidin-4-yl)methoxy]-4-methyl-1-phenylpyrazol-5-yl]urea?
The InChIKey is MOZUHGUVPAPMNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32Cl2FN5O3/c1-18-24(33-26(36)32-23-16-22(29)21(28)15-19(23)7-6-14-37-2)35(20-8-4-3-5-9-20)34-25(18)38-17-27(30)10-12-31-13-11-27/h3-5,8-9,15-16,31H,6-7,10-14,17H2,1-2H3,(H2,32,33,36).
What are the key properties of 1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[3-[(4-fluoropiperidin-4-yl)methoxy]-4-methyl-1-phenylpyrazol-5-yl]urea?
1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[3-[(4-fluoropiperidin-4-yl)methoxy]-4-methyl-1-phenylpyrazol-5-yl]urea has a molecular weight of 564.49 g/mol, XLogP of 6.18, 10 rotatable bonds, 3 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-[3-[(4-fluoropiperidin-4-yl)methoxy]-4-methyl-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 74767532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).