1-(2-methoxyphenyl)-3-[2-[1-[(2S)-1-phenoxypropan-2-yl]piperidin-4-yl]pyrazol-3-yl]urea

C25H31N5O3 — CID 26336058

IUPAC1-(2-methoxyphenyl)-3-[2-[1-[(2S)-1-phenoxypropan-2-yl]piperidin-4-yl]pyrazol-3-yl]urea
SMILESCOc1ccccc1NC(=O)Nc1ccnn1C1CCN([C@@H](C)COc2ccccc2)CC1
InChIInChI=1S/C25H31N5O3/c1-19(18-33-21-8-4-3-5-9-21)29-16-13-20(14-17-29)30-24(12-15-26-30)28-25(31)27-22-10-6-7-11-23(22)32-2/h3-12,15,19-20H,13-14,16-18H2,1-2H3,(H2,27,28,31)/t19-/m0/s1
InChIKeyVLXQEEVKZVAETN-IBGZPJMESA-N
MW449.56 g/mol
LogP4.64
Rot. Bonds8

About 1-(2-methoxyphenyl)-3-[2-[1-[(2S)-1-phenoxypropan-2-yl]piperidin-4-yl]pyrazol-3-yl]urea

1-(2-methoxyphenyl)-3-[2-[1-[(2S)-1-phenoxypropan-2-yl]piperidin-4-yl]pyrazol-3-yl]urea (PubChem CID 26336058) has the molecular formula C25H31N5O3 and a molecular weight of 449.56 g/mol. Its IUPAC name is 1-(2-methoxyphenyl)-3-[2-[1-[(2S)-1-phenoxypropan-2-yl]piperidin-4-yl]pyrazol-3-yl]urea.

Molecular Properties

Compound Name1-(2-methoxyphenyl)-3-[2-[1-[(2S)-1-phenoxypropan-2-yl]piperidin-4-yl]pyrazol-3-yl]urea
PubChem CID26336058
Molecular FormulaC25H31N5O3
Molecular Weight449.56 g/mol
Exact Mass449.24
IUPAC Name1-(2-methoxyphenyl)-3-[2-[1-[(2S)-1-phenoxypropan-2-yl]piperidin-4-yl]pyrazol-3-yl]urea
SMILESCOc1ccccc1NC(=O)Nc1ccnn1C1CCN([C@@H](C)COc2ccccc2)CC1
InChIInChI=1S/C25H31N5O3/c1-19(18-33-21-8-4-3-5-9-21)29-16-13-20(14-17-29)30-24(12-15-26-30)28-25(31)27-22-10-6-7-11-23(22)32-2/h3-12,15,19-20H,13-14,16-18H2,1-2H3,(H2,27,28,31)/t19-/m0/s1
InChIKeyVLXQEEVKZVAETN-IBGZPJMESA-N
XLogP4.64
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 ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyphenyl)-3-[2-[1-[(2S)-1-phenoxypropan-2-yl]piperidin-4-yl]pyrazol-3-yl]urea?
The IUPAC name of 1-(2-methoxyphenyl)-3-[2-[1-[(2S)-1-phenoxypropan-2-yl]piperidin-4-yl]pyrazol-3-yl]urea (CID 26336058) is 1-(2-methoxyphenyl)-3-[2-[1-[(2S)-1-phenoxypropan-2-yl]piperidin-4-yl]pyrazol-3-yl]urea.
What is the SMILES notation for 1-(2-methoxyphenyl)-3-[2-[1-[(2S)-1-phenoxypropan-2-yl]piperidin-4-yl]pyrazol-3-yl]urea?
The canonical SMILES for 1-(2-methoxyphenyl)-3-[2-[1-[(2S)-1-phenoxypropan-2-yl]piperidin-4-yl]pyrazol-3-yl]urea is COc1ccccc1NC(=O)Nc1ccnn1C1CCN([C@@H](C)COc2ccccc2)CC1.
What is the InChIKey of 1-(2-methoxyphenyl)-3-[2-[1-[(2S)-1-phenoxypropan-2-yl]piperidin-4-yl]pyrazol-3-yl]urea?
The InChIKey is VLXQEEVKZVAETN-IBGZPJMESA-N. The full InChI is InChI=1S/C25H31N5O3/c1-19(18-33-21-8-4-3-5-9-21)29-16-13-20(14-17-29)30-24(12-15-26-30)28-25(31)27-22-10-6-7-11-23(22)32-2/h3-12,15,19-20H,13-14,16-18H2,1-2H3,(H2,27,28,31)/t19-/m0/s1.
What are the key properties of 1-(2-methoxyphenyl)-3-[2-[1-[(2S)-1-phenoxypropan-2-yl]piperidin-4-yl]pyrazol-3-yl]urea?
1-(2-methoxyphenyl)-3-[2-[1-[(2S)-1-phenoxypropan-2-yl]piperidin-4-yl]pyrazol-3-yl]urea has a molecular weight of 449.56 g/mol, XLogP of 4.64, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyphenyl)-3-[2-[1-[(2S)-1-phenoxypropan-2-yl]piperidin-4-yl]pyrazol-3-yl]urea is sourced from PubChem (CID 26336058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).