1-(4-methoxyphenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]urea

C25H31N5O3 — CID 45486657

IUPAC1-(4-methoxyphenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]urea
SMILESCOc1ccc(NC(=O)Nc2ccc(OCCN3CCCCC3)c(-c3ccnn3C)c2)cc1
InChIInChI=1S/C25H31N5O3/c1-29-23(12-13-26-29)22-18-20(28-25(31)27-19-6-9-21(32-2)10-7-19)8-11-24(22)33-17-16-30-14-4-3-5-15-30/h6-13,18H,3-5,14-17H2,1-2H3,(H2,27,28,31)
InChIKeyMZYGWRDFYWAPSG-UHFFFAOYSA-N
MW449.56 g/mol
LogP4.60
Rot. Bonds8

About 1-(4-methoxyphenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]urea

1-(4-methoxyphenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]urea (PubChem CID 45486657) has the molecular formula C25H31N5O3 and a molecular weight of 449.56 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]urea.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]urea
PubChem CID45486657
Molecular FormulaC25H31N5O3
Molecular Weight449.56 g/mol
Exact Mass449.24
IUPAC Name1-(4-methoxyphenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]urea
SMILESCOc1ccc(NC(=O)Nc2ccc(OCCN3CCCCC3)c(-c3ccnn3C)c2)cc1
InChIInChI=1S/C25H31N5O3/c1-29-23(12-13-26-29)22-18-20(28-25(31)27-19-6-9-21(32-2)10-7-19)8-11-24(22)33-17-16-30-14-4-3-5-15-30/h6-13,18H,3-5,14-17H2,1-2H3,(H2,27,28,31)
InChIKeyMZYGWRDFYWAPSG-UHFFFAOYSA-N
XLogP4.60
TPSA80.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-(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
1-[3-(4-Bromo-2-methyl-2H-pyrazol-3-yl)-4-methoxy-phenyl]-3-(3-fluoro-phenyl)-urea
CID 11567937

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]urea?
The IUPAC name of 1-(4-methoxyphenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]urea (CID 45486657) is 1-(4-methoxyphenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]urea.
What is the SMILES notation for 1-(4-methoxyphenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]urea?
The canonical SMILES for 1-(4-methoxyphenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]urea is COc1ccc(NC(=O)Nc2ccc(OCCN3CCCCC3)c(-c3ccnn3C)c2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]urea?
The InChIKey is MZYGWRDFYWAPSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O3/c1-29-23(12-13-26-29)22-18-20(28-25(31)27-19-6-9-21(32-2)10-7-19)8-11-24(22)33-17-16-30-14-4-3-5-15-30/h6-13,18H,3-5,14-17H2,1-2H3,(H2,27,28,31).
What are the key properties of 1-(4-methoxyphenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]urea?
1-(4-methoxyphenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]urea has a molecular weight of 449.56 g/mol, XLogP of 4.60, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]urea is sourced from PubChem (CID 45486657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).