1-[4-[2-(diethylamino)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-(4-fluorophenyl)urea

C23H28FN5O2 — CID 45486732

IUPAC1-[4-[2-(diethylamino)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-(4-fluorophenyl)urea
SMILESCCN(CC)CCOc1ccc(NC(=O)Nc2ccc(F)cc2)cc1-c1ccnn1C
InChIInChI=1S/C23H28FN5O2/c1-4-29(5-2)14-15-31-22-11-10-19(16-20(22)21-12-13-25-28(21)3)27-23(30)26-18-8-6-17(24)7-9-18/h6-13,16H,4-5,14-15H2,1-3H3,(H2,26,27,30)
InChIKeyXKFJDCNCTNNSOQ-UHFFFAOYSA-N
MW425.51 g/mol
LogP4.59
Rot. Bonds9

About 1-[4-[2-(diethylamino)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-(4-fluorophenyl)urea

1-[4-[2-(diethylamino)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-(4-fluorophenyl)urea (PubChem CID 45486732) has the molecular formula C23H28FN5O2 and a molecular weight of 425.51 g/mol. Its IUPAC name is 1-[4-[2-(diethylamino)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-(4-fluorophenyl)urea.

Molecular Properties

Compound Name1-[4-[2-(diethylamino)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-(4-fluorophenyl)urea
PubChem CID45486732
Molecular FormulaC23H28FN5O2
Molecular Weight425.51 g/mol
Exact Mass425.22
IUPAC Name1-[4-[2-(diethylamino)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-(4-fluorophenyl)urea
SMILESCCN(CC)CCOc1ccc(NC(=O)Nc2ccc(F)cc2)cc1-c1ccnn1C
InChIInChI=1S/C23H28FN5O2/c1-4-29(5-2)14-15-31-22-11-10-19(16-20(22)21-12-13-25-28(21)3)27-23(30)26-18-8-6-17(24)7-9-18/h6-13,16H,4-5,14-15H2,1-3H3,(H2,26,27,30)
InChIKeyXKFJDCNCTNNSOQ-UHFFFAOYSA-N
XLogP4.59
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Nelotanserin
CID 11683556
Temanogrel
CID 25177971
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-(3-cyano-phenyl)-urea
CID 11258838
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-1-methyl-1H-pyrazol-5-yl)-4-(2-(pyrrolidin-1-yl)ethoxy)phenyl)-3-(2,4-difluorophenyl)urea
CID 11497283
1-[3-(4-Bromo-2-methyl-2H-pyrazol-3-yl)-4-methoxy-phenyl]-3-(2-fluoro-phenyl)-urea
CID 11531833

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(diethylamino)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-(4-fluorophenyl)urea?
The IUPAC name of 1-[4-[2-(diethylamino)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-(4-fluorophenyl)urea (CID 45486732) is 1-[4-[2-(diethylamino)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-(4-fluorophenyl)urea.
What is the SMILES notation for 1-[4-[2-(diethylamino)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-(4-fluorophenyl)urea?
The canonical SMILES for 1-[4-[2-(diethylamino)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-(4-fluorophenyl)urea is CCN(CC)CCOc1ccc(NC(=O)Nc2ccc(F)cc2)cc1-c1ccnn1C.
What is the InChIKey of 1-[4-[2-(diethylamino)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-(4-fluorophenyl)urea?
The InChIKey is XKFJDCNCTNNSOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN5O2/c1-4-29(5-2)14-15-31-22-11-10-19(16-20(22)21-12-13-25-28(21)3)27-23(30)26-18-8-6-17(24)7-9-18/h6-13,16H,4-5,14-15H2,1-3H3,(H2,26,27,30).
What are the key properties of 1-[4-[2-(diethylamino)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-(4-fluorophenyl)urea?
1-[4-[2-(diethylamino)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-(4-fluorophenyl)urea has a molecular weight of 425.51 g/mol, XLogP of 4.59, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(diethylamino)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-(4-fluorophenyl)urea is sourced from PubChem (CID 45486732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).