1-[1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]-1-(oxan-4-yl)-3-(2-phenylethyl)urea

C25H37N5O2 — CID 91906203

IUPAC1-[1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]-1-(oxan-4-yl)-3-(2-phenylethyl)urea
SMILESCc1c(CN2CCC(N(C(=O)NCCc3ccccc3)C3CCOCC3)CC2)cnn1C
InChIInChI=1S/C25H37N5O2/c1-20-22(18-27-28(20)2)19-29-14-9-23(10-15-29)30(24-11-16-32-17-12-24)25(31)26-13-8-21-6-4-3-5-7-21/h3-7,18,23-24H,8-17,19H2,1-2H3,(H,26,31)
InChIKeySYQMDVIZPIUYQW-UHFFFAOYSA-N
MW439.60 g/mol
LogP3.13
Rot. Bonds7

About 1-[1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]-1-(oxan-4-yl)-3-(2-phenylethyl)urea

1-[1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]-1-(oxan-4-yl)-3-(2-phenylethyl)urea (PubChem CID 91906203) has the molecular formula C25H37N5O2 and a molecular weight of 439.60 g/mol. Its IUPAC name is 1-[1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]-1-(oxan-4-yl)-3-(2-phenylethyl)urea.

Molecular Properties

Compound Name1-[1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]-1-(oxan-4-yl)-3-(2-phenylethyl)urea
PubChem CID91906203
Molecular FormulaC25H37N5O2
Molecular Weight439.60 g/mol
Exact Mass439.29
IUPAC Name1-[1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]-1-(oxan-4-yl)-3-(2-phenylethyl)urea
SMILESCc1c(CN2CCC(N(C(=O)NCCc3ccccc3)C3CCOCC3)CC2)cnn1C
InChIInChI=1S/C25H37N5O2/c1-20-22(18-27-28(20)2)19-29-14-9-23(10-15-29)30(24-11-16-32-17-12-24)25(31)26-13-8-21-6-4-3-5-7-21/h3-7,18,23-24H,8-17,19H2,1-2H3,(H,26,31)
InChIKeySYQMDVIZPIUYQW-UHFFFAOYSA-N
XLogP3.13
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.60
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]-1-(oxan-4-yl)-3-(2-phenylethyl)urea?
The IUPAC name of 1-[1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]-1-(oxan-4-yl)-3-(2-phenylethyl)urea (CID 91906203) is 1-[1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]-1-(oxan-4-yl)-3-(2-phenylethyl)urea.
What is the SMILES notation for 1-[1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]-1-(oxan-4-yl)-3-(2-phenylethyl)urea?
The canonical SMILES for 1-[1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]-1-(oxan-4-yl)-3-(2-phenylethyl)urea is Cc1c(CN2CCC(N(C(=O)NCCc3ccccc3)C3CCOCC3)CC2)cnn1C.
What is the InChIKey of 1-[1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]-1-(oxan-4-yl)-3-(2-phenylethyl)urea?
The InChIKey is SYQMDVIZPIUYQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N5O2/c1-20-22(18-27-28(20)2)19-29-14-9-23(10-15-29)30(24-11-16-32-17-12-24)25(31)26-13-8-21-6-4-3-5-7-21/h3-7,18,23-24H,8-17,19H2,1-2H3,(H,26,31).
What are the key properties of 1-[1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]-1-(oxan-4-yl)-3-(2-phenylethyl)urea?
1-[1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]-1-(oxan-4-yl)-3-(2-phenylethyl)urea has a molecular weight of 439.60 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]-1-(oxan-4-yl)-3-(2-phenylethyl)urea is sourced from PubChem (CID 91906203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).