1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-[4-(dimethylamino)phenyl]urea

C20H22BrN5O2 — CID 23139417

IUPAC1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-[4-(dimethylamino)phenyl]urea
SMILESCOc1ccc(NC(=O)Nc2ccc(N(C)C)cc2)cc1-c1c(Br)cnn1C
InChIInChI=1S/C20H22BrN5O2/c1-25(2)15-8-5-13(6-9-15)23-20(27)24-14-7-10-18(28-4)16(11-14)19-17(21)12-22-26(19)3/h5-12H,1-4H3,(H2,23,24,27)
InChIKeyPLZPXAPBUQCPAL-UHFFFAOYSA-N
MW444.33 g/mol
LogP4.57
Rot. Bonds5

About 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-[4-(dimethylamino)phenyl]urea

1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-[4-(dimethylamino)phenyl]urea (PubChem CID 23139417) has the molecular formula C20H22BrN5O2 and a molecular weight of 444.33 g/mol. Its IUPAC name is 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-[4-(dimethylamino)phenyl]urea.

Molecular Properties

Compound Name1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-[4-(dimethylamino)phenyl]urea
PubChem CID23139417
Molecular FormulaC20H22BrN5O2
Molecular Weight444.33 g/mol
Exact Mass443.10
IUPAC Name1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-[4-(dimethylamino)phenyl]urea
SMILESCOc1ccc(NC(=O)Nc2ccc(N(C)C)cc2)cc1-c1c(Br)cnn1C
InChIInChI=1S/C20H22BrN5O2/c1-25(2)15-8-5-13(6-9-15)23-20(27)24-14-7-10-18(28-4)16(11-14)19-17(21)12-22-26(19)3/h5-12H,1-4H3,(H2,23,24,27)
InChIKeyPLZPXAPBUQCPAL-UHFFFAOYSA-N
XLogP4.57
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.33
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

Nelotanserin
CID 11683556
1-[3-(4-Bromo-2-methyl-2H-pyrazol-3-yl)-4-methoxy-phenyl]-3-(3,5-difluoro-phenyl)urea
CID 11154832
1-[3-(4-Bromo-2-methyl-2H-pyrazol-3-yl)-4-ethoxy-phenyl]-3-(4-Chloro-phenyl)-urea
CID 11166827
1-[3-(4-Bromo-2-methyl-2H-pyrazol-3-yl)-4-methoxy-phenyl]-3-(4-Chloro-phenyl)-urea
CID 11247569
1-[3-(4-Bromo-2-methyl-2H-pyrazol-3-yl)-4-methoxy-phenyl]-3-(3-cyano-phenyl)-urea
CID 11258838
1-[3-(4-Bromo-2-methyl-2H-pyrazol-3-yl)-4-methoxy-phenyl]-3-(4-chloro-2-trifluoromethyl-phenyl)-urea
CID 11283484
1-[3-(4-Bromo-2-methyl-2H-pyrazol-3-yl)-4-methoxy-phenyl]-3-(4-bromo-phenyl)-urea
CID 11294575
1-[3-(4-Bromo-2-methyl-2H-pyrazol-3-yl)-4-isopropoxy-phenyl]-3-(4-Chloro-phenyl)-urea
CID 11328744
1-(3,5-Bis-trifluoromethyl-phenyl)-3-[3-(4-chloro-2-methyl-2H-pyrazol-3-yl)-4-methoxy-phenyl]-urea
CID 11363880
1-[3-(4-Bromo-2-methyl-2H-pyrazol-3-yl)-4-methoxy-phenyl]-3-(4-trifluoromethyl-phenyl)urea
CID 11374796
1-[3-(4-Chloro-2-methyl-2H-pyrazol-3-yl)-4-methoxy-phenyl]-3-(4-Chloro-phenyl)-urea
CID 11429246
1-[3-(4-Bromo-2-methyl-2H-pyrazol-3-yl)-4-methoxy-phenyl]-3-(2,4-dichloro-phenyl)-urea
CID 11431347

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-[4-(dimethylamino)phenyl]urea?
The IUPAC name of 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-[4-(dimethylamino)phenyl]urea (CID 23139417) is 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-[4-(dimethylamino)phenyl]urea.
What is the SMILES notation for 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-[4-(dimethylamino)phenyl]urea?
The canonical SMILES for 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-[4-(dimethylamino)phenyl]urea is COc1ccc(NC(=O)Nc2ccc(N(C)C)cc2)cc1-c1c(Br)cnn1C.
What is the InChIKey of 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-[4-(dimethylamino)phenyl]urea?
The InChIKey is PLZPXAPBUQCPAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN5O2/c1-25(2)15-8-5-13(6-9-15)23-20(27)24-14-7-10-18(28-4)16(11-14)19-17(21)12-22-26(19)3/h5-12H,1-4H3,(H2,23,24,27).
What are the key properties of 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-[4-(dimethylamino)phenyl]urea?
1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-[4-(dimethylamino)phenyl]urea has a molecular weight of 444.33 g/mol, XLogP of 4.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-[4-(dimethylamino)phenyl]urea is sourced from PubChem (CID 23139417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).