1-[5-chloro-4-fluoro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-[(1-methylpiperidin-4-yl)methoxy]-1-phenylpyrazol-5-yl]urea

C28H35ClFN5O3 — CID 74767123

IUPAC1-[5-chloro-4-fluoro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-[(1-methylpiperidin-4-yl)methoxy]-1-phenylpyrazol-5-yl]urea
SMILESCOCCCc1cc(F)c(Cl)cc1NC(=O)Nc1c(C)c(OCC2CCN(C)CC2)nn1-c1ccccc1
InChIInChI=1S/C28H35ClFN5O3/c1-19-26(32-28(36)31-25-17-23(29)24(30)16-21(25)8-7-15-37-3)35(22-9-5-4-6-10-22)33-27(19)38-18-20-11-13-34(2)14-12-20/h4-6,9-10,16-17,20H,7-8,11-15,18H2,1-3H3,(H2,31,32,36)
InChIKeyULZAURPVPLGCRN-UHFFFAOYSA-N
MW544.07 g/mol
LogP5.92
Rot. Bonds10

About 1-[5-chloro-4-fluoro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-[(1-methylpiperidin-4-yl)methoxy]-1-phenylpyrazol-5-yl]urea

1-[5-chloro-4-fluoro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-[(1-methylpiperidin-4-yl)methoxy]-1-phenylpyrazol-5-yl]urea (PubChem CID 74767123) has the molecular formula C28H35ClFN5O3 and a molecular weight of 544.07 g/mol. Its IUPAC name is 1-[5-chloro-4-fluoro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-[(1-methylpiperidin-4-yl)methoxy]-1-phenylpyrazol-5-yl]urea.

Molecular Properties

Compound Name1-[5-chloro-4-fluoro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-[(1-methylpiperidin-4-yl)methoxy]-1-phenylpyrazol-5-yl]urea
PubChem CID74767123
Molecular FormulaC28H35ClFN5O3
Molecular Weight544.07 g/mol
Exact Mass543.24
IUPAC Name1-[5-chloro-4-fluoro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-[(1-methylpiperidin-4-yl)methoxy]-1-phenylpyrazol-5-yl]urea
SMILESCOCCCc1cc(F)c(Cl)cc1NC(=O)Nc1c(C)c(OCC2CCN(C)CC2)nn1-c1ccccc1
InChIInChI=1S/C28H35ClFN5O3/c1-19-26(32-28(36)31-25-17-23(29)24(30)16-21(25)8-7-15-37-3)35(22-9-5-4-6-10-22)33-27(19)38-18-20-11-13-34(2)14-12-20/h4-6,9-10,16-17,20H,7-8,11-15,18H2,1-3H3,(H2,31,32,36)
InChIKeyULZAURPVPLGCRN-UHFFFAOYSA-N
XLogP5.92
TPSA80.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.07
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[5-chloro-4-fluoro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-[(1-methylpiperidin-4-yl)methoxy]-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-[5-chloro-4-fluoro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-[(1-methylpiperidin-4-yl)methoxy]-1-phenylpyrazol-5-yl]urea?
The IUPAC name of 1-[5-chloro-4-fluoro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-[(1-methylpiperidin-4-yl)methoxy]-1-phenylpyrazol-5-yl]urea (CID 74767123) is 1-[5-chloro-4-fluoro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-[(1-methylpiperidin-4-yl)methoxy]-1-phenylpyrazol-5-yl]urea.
What is the SMILES notation for 1-[5-chloro-4-fluoro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-[(1-methylpiperidin-4-yl)methoxy]-1-phenylpyrazol-5-yl]urea?
The canonical SMILES for 1-[5-chloro-4-fluoro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-[(1-methylpiperidin-4-yl)methoxy]-1-phenylpyrazol-5-yl]urea is COCCCc1cc(F)c(Cl)cc1NC(=O)Nc1c(C)c(OCC2CCN(C)CC2)nn1-c1ccccc1.
What is the InChIKey of 1-[5-chloro-4-fluoro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-[(1-methylpiperidin-4-yl)methoxy]-1-phenylpyrazol-5-yl]urea?
The InChIKey is ULZAURPVPLGCRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClFN5O3/c1-19-26(32-28(36)31-25-17-23(29)24(30)16-21(25)8-7-15-37-3)35(22-9-5-4-6-10-22)33-27(19)38-18-20-11-13-34(2)14-12-20/h4-6,9-10,16-17,20H,7-8,11-15,18H2,1-3H3,(H2,31,32,36).
What are the key properties of 1-[5-chloro-4-fluoro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-[(1-methylpiperidin-4-yl)methoxy]-1-phenylpyrazol-5-yl]urea?
1-[5-chloro-4-fluoro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-[(1-methylpiperidin-4-yl)methoxy]-1-phenylpyrazol-5-yl]urea has a molecular weight of 544.07 g/mol, XLogP of 5.92, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-4-fluoro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-[(1-methylpiperidin-4-yl)methoxy]-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 74767123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).