1-[(3S,4S)-4-methyl-2-oxopiperidin-3-yl]-3-[(1S)-1-(2-pyrazol-1-ylphenyl)ethyl]urea

C18H23N5O2 — CID 129402976

IUPAC1-[(3S,4S)-4-methyl-2-oxopiperidin-3-yl]-3-[(1S)-1-(2-pyrazol-1-ylphenyl)ethyl]urea
SMILESC[C@H](NC(=O)N[C@@H]1C(=O)NCC[C@@H]1C)c1ccccc1-n1cccn1
InChIInChI=1S/C18H23N5O2/c1-12-8-10-19-17(24)16(12)22-18(25)21-13(2)14-6-3-4-7-15(14)23-11-5-9-20-23/h3-7,9,11-13,16H,8,10H2,1-2H3,(H,19,24)(H2,21,22,25)/t12-,13-,16-/m0/s1
InChIKeyMZSPNTYGPNQMBD-XEZPLFJOSA-N
MW341.42 g/mol
LogP1.76
Rot. Bonds4

About 1-[(3S,4S)-4-methyl-2-oxopiperidin-3-yl]-3-[(1S)-1-(2-pyrazol-1-ylphenyl)ethyl]urea

1-[(3S,4S)-4-methyl-2-oxopiperidin-3-yl]-3-[(1S)-1-(2-pyrazol-1-ylphenyl)ethyl]urea (PubChem CID 129402976) has the molecular formula C18H23N5O2 and a molecular weight of 341.42 g/mol. Its IUPAC name is 1-[(3S,4S)-4-methyl-2-oxopiperidin-3-yl]-3-[(1S)-1-(2-pyrazol-1-ylphenyl)ethyl]urea.

Molecular Properties

Compound Name1-[(3S,4S)-4-methyl-2-oxopiperidin-3-yl]-3-[(1S)-1-(2-pyrazol-1-ylphenyl)ethyl]urea
PubChem CID129402976
Molecular FormulaC18H23N5O2
Molecular Weight341.42 g/mol
Exact Mass341.19
IUPAC Name1-[(3S,4S)-4-methyl-2-oxopiperidin-3-yl]-3-[(1S)-1-(2-pyrazol-1-ylphenyl)ethyl]urea
SMILESC[C@H](NC(=O)N[C@@H]1C(=O)NCC[C@@H]1C)c1ccccc1-n1cccn1
InChIInChI=1S/C18H23N5O2/c1-12-8-10-19-17(24)16(12)22-18(25)21-13(2)14-6-3-4-7-15(14)23-11-5-9-20-23/h3-7,9,11-13,16H,8,10H2,1-2H3,(H,19,24)(H2,21,22,25)/t12-,13-,16-/m0/s1
InChIKeyMZSPNTYGPNQMBD-XEZPLFJOSA-N
XLogP1.76
TPSA88.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-4-methyl-2-oxopiperidin-3-yl]-3-[(1S)-1-(2-pyrazol-1-ylphenyl)ethyl]urea?
The IUPAC name of 1-[(3S,4S)-4-methyl-2-oxopiperidin-3-yl]-3-[(1S)-1-(2-pyrazol-1-ylphenyl)ethyl]urea (CID 129402976) is 1-[(3S,4S)-4-methyl-2-oxopiperidin-3-yl]-3-[(1S)-1-(2-pyrazol-1-ylphenyl)ethyl]urea.
What is the SMILES notation for 1-[(3S,4S)-4-methyl-2-oxopiperidin-3-yl]-3-[(1S)-1-(2-pyrazol-1-ylphenyl)ethyl]urea?
The canonical SMILES for 1-[(3S,4S)-4-methyl-2-oxopiperidin-3-yl]-3-[(1S)-1-(2-pyrazol-1-ylphenyl)ethyl]urea is C[C@H](NC(=O)N[C@@H]1C(=O)NCC[C@@H]1C)c1ccccc1-n1cccn1.
What is the InChIKey of 1-[(3S,4S)-4-methyl-2-oxopiperidin-3-yl]-3-[(1S)-1-(2-pyrazol-1-ylphenyl)ethyl]urea?
The InChIKey is MZSPNTYGPNQMBD-XEZPLFJOSA-N. The full InChI is InChI=1S/C18H23N5O2/c1-12-8-10-19-17(24)16(12)22-18(25)21-13(2)14-6-3-4-7-15(14)23-11-5-9-20-23/h3-7,9,11-13,16H,8,10H2,1-2H3,(H,19,24)(H2,21,22,25)/t12-,13-,16-/m0/s1.
What are the key properties of 1-[(3S,4S)-4-methyl-2-oxopiperidin-3-yl]-3-[(1S)-1-(2-pyrazol-1-ylphenyl)ethyl]urea?
1-[(3S,4S)-4-methyl-2-oxopiperidin-3-yl]-3-[(1S)-1-(2-pyrazol-1-ylphenyl)ethyl]urea has a molecular weight of 341.42 g/mol, XLogP of 1.76, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S)-4-methyl-2-oxopiperidin-3-yl]-3-[(1S)-1-(2-pyrazol-1-ylphenyl)ethyl]urea is sourced from PubChem (CID 129402976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).