1-[2-[1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-3-(2-methylphenyl)urea

C24H28FN5O2 — CID 45206211

IUPAC1-[2-[1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-3-(2-methylphenyl)urea
SMILESCOc1ccc(CN2CCC(n3nccc3NC(=O)Nc3ccccc3C)CC2)c(F)c1
InChIInChI=1S/C24H28FN5O2/c1-17-5-3-4-6-22(17)27-24(31)28-23-9-12-26-30(23)19-10-13-29(14-11-19)16-18-7-8-20(32-2)15-21(18)25/h3-9,12,15,19H,10-11,13-14,16H2,1-2H3,(H2,27,28,31)
InChIKeyZDKMOYUMWFJQPS-UHFFFAOYSA-N
MW437.52 g/mol
LogP4.82
Rot. Bonds6

About 1-[2-[1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-3-(2-methylphenyl)urea

1-[2-[1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-3-(2-methylphenyl)urea (PubChem CID 45206211) has the molecular formula C24H28FN5O2 and a molecular weight of 437.52 g/mol. Its IUPAC name is 1-[2-[1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-3-(2-methylphenyl)urea.

Molecular Properties

Compound Name1-[2-[1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-3-(2-methylphenyl)urea
PubChem CID45206211
Molecular FormulaC24H28FN5O2
Molecular Weight437.52 g/mol
Exact Mass437.22
IUPAC Name1-[2-[1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-3-(2-methylphenyl)urea
SMILESCOc1ccc(CN2CCC(n3nccc3NC(=O)Nc3ccccc3C)CC2)c(F)c1
InChIInChI=1S/C24H28FN5O2/c1-17-5-3-4-6-22(17)27-24(31)28-23-9-12-26-30(23)19-10-13-29(14-11-19)16-18-7-8-20(32-2)15-21(18)25/h3-9,12,15,19H,10-11,13-14,16H2,1-2H3,(H2,27,28,31)
InChIKeyZDKMOYUMWFJQPS-UHFFFAOYSA-N
XLogP4.82
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-3-(2-methylphenyl)urea?
The IUPAC name of 1-[2-[1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-3-(2-methylphenyl)urea (CID 45206211) is 1-[2-[1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-3-(2-methylphenyl)urea.
What is the SMILES notation for 1-[2-[1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-3-(2-methylphenyl)urea?
The canonical SMILES for 1-[2-[1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-3-(2-methylphenyl)urea is COc1ccc(CN2CCC(n3nccc3NC(=O)Nc3ccccc3C)CC2)c(F)c1.
What is the InChIKey of 1-[2-[1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-3-(2-methylphenyl)urea?
The InChIKey is ZDKMOYUMWFJQPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN5O2/c1-17-5-3-4-6-22(17)27-24(31)28-23-9-12-26-30(23)19-10-13-29(14-11-19)16-18-7-8-20(32-2)15-21(18)25/h3-9,12,15,19H,10-11,13-14,16H2,1-2H3,(H2,27,28,31).
What are the key properties of 1-[2-[1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-3-(2-methylphenyl)urea?
1-[2-[1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-3-(2-methylphenyl)urea has a molecular weight of 437.52 g/mol, XLogP of 4.82, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-3-(2-methylphenyl)urea is sourced from PubChem (CID 45206211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).