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

C24H28FN5O2 — CID 45486672

IUPAC1-(3-fluorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]urea
SMILESCn1nccc1-c1cc(NC(=O)Nc2cccc(F)c2)ccc1OCCN1CCCCC1
InChIInChI=1S/C24H28FN5O2/c1-29-22(10-11-26-29)21-17-20(28-24(31)27-19-7-5-6-18(25)16-19)8-9-23(21)32-15-14-30-12-3-2-4-13-30/h5-11,16-17H,2-4,12-15H2,1H3,(H2,27,28,31)
InChIKeyOKHNQRTUKIHUSA-UHFFFAOYSA-N
MW437.52 g/mol
LogP4.73
Rot. Bonds7

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

1-(3-fluorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]urea (PubChem CID 45486672) has the molecular formula C24H28FN5O2 and a molecular weight of 437.52 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]urea.

Molecular Properties

Compound Name1-(3-fluorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]urea
PubChem CID45486672
Molecular FormulaC24H28FN5O2
Molecular Weight437.52 g/mol
Exact Mass437.22
IUPAC Name1-(3-fluorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]urea
SMILESCn1nccc1-c1cc(NC(=O)Nc2cccc(F)c2)ccc1OCCN1CCCCC1
InChIInChI=1S/C24H28FN5O2/c1-29-22(10-11-26-29)21-17-20(28-24(31)27-19-7-5-6-18(25)16-19)8-9-23(21)32-15-14-30-12-3-2-4-13-30/h5-11,16-17H,2-4,12-15H2,1H3,(H2,27,28,31)
InChIKeyOKHNQRTUKIHUSA-UHFFFAOYSA-N
XLogP4.73
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]urea?
The IUPAC name of 1-(3-fluorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]urea (CID 45486672) is 1-(3-fluorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]urea.
What is the SMILES notation for 1-(3-fluorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]urea?
The canonical SMILES for 1-(3-fluorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]urea is Cn1nccc1-c1cc(NC(=O)Nc2cccc(F)c2)ccc1OCCN1CCCCC1.
What is the InChIKey of 1-(3-fluorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]urea?
The InChIKey is OKHNQRTUKIHUSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN5O2/c1-29-22(10-11-26-29)21-17-20(28-24(31)27-19-7-5-6-18(25)16-19)8-9-23(21)32-15-14-30-12-3-2-4-13-30/h5-11,16-17H,2-4,12-15H2,1H3,(H2,27,28,31).
What are the key properties of 1-(3-fluorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]urea?
1-(3-fluorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]urea has a molecular weight of 437.52 g/mol, XLogP of 4.73, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]urea is sourced from PubChem (CID 45486672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).