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

C25H31N5O — CID 28958039

IUPAC1-[2-[1-[(4-ethylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-3-(2-methylphenyl)urea
SMILESCCc1ccc(CN2CCC(n3nccc3NC(=O)Nc3ccccc3C)CC2)cc1
InChIInChI=1S/C25H31N5O/c1-3-20-8-10-21(11-9-20)18-29-16-13-22(14-17-29)30-24(12-15-26-30)28-25(31)27-23-7-5-4-6-19(23)2/h4-12,15,22H,3,13-14,16-18H2,1-2H3,(H2,27,28,31)
InChIKeyQUDBPHLSWHYWRD-UHFFFAOYSA-N
MW417.56 g/mol
LogP5.24
Rot. Bonds6

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

1-[2-[1-[(4-ethylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-3-(2-methylphenyl)urea (PubChem CID 28958039) has the molecular formula C25H31N5O and a molecular weight of 417.56 g/mol. Its IUPAC name is 1-[2-[1-[(4-ethylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-3-(2-methylphenyl)urea.

Molecular Properties

Compound Name1-[2-[1-[(4-ethylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-3-(2-methylphenyl)urea
PubChem CID28958039
Molecular FormulaC25H31N5O
Molecular Weight417.56 g/mol
Exact Mass417.25
IUPAC Name1-[2-[1-[(4-ethylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-3-(2-methylphenyl)urea
SMILESCCc1ccc(CN2CCC(n3nccc3NC(=O)Nc3ccccc3C)CC2)cc1
InChIInChI=1S/C25H31N5O/c1-3-20-8-10-21(11-9-20)18-29-16-13-22(14-17-29)30-24(12-15-26-30)28-25(31)27-23-7-5-4-6-19(23)2/h4-12,15,22H,3,13-14,16-18H2,1-2H3,(H2,27,28,31)
InChIKeyQUDBPHLSWHYWRD-UHFFFAOYSA-N
XLogP5.24
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.56
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-[(4-ethylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-3-(2-methylphenyl)urea?
The IUPAC name of 1-[2-[1-[(4-ethylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-3-(2-methylphenyl)urea (CID 28958039) is 1-[2-[1-[(4-ethylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-3-(2-methylphenyl)urea.
What is the SMILES notation for 1-[2-[1-[(4-ethylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-3-(2-methylphenyl)urea?
The canonical SMILES for 1-[2-[1-[(4-ethylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-3-(2-methylphenyl)urea is CCc1ccc(CN2CCC(n3nccc3NC(=O)Nc3ccccc3C)CC2)cc1.
What is the InChIKey of 1-[2-[1-[(4-ethylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-3-(2-methylphenyl)urea?
The InChIKey is QUDBPHLSWHYWRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O/c1-3-20-8-10-21(11-9-20)18-29-16-13-22(14-17-29)30-24(12-15-26-30)28-25(31)27-23-7-5-4-6-19(23)2/h4-12,15,22H,3,13-14,16-18H2,1-2H3,(H2,27,28,31).
What are the key properties of 1-[2-[1-[(4-ethylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-3-(2-methylphenyl)urea?
1-[2-[1-[(4-ethylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-3-(2-methylphenyl)urea has a molecular weight of 417.56 g/mol, XLogP of 5.24, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-[(4-ethylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-3-(2-methylphenyl)urea is sourced from PubChem (CID 28958039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).