1-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-3-[2-methyl-2-(6-oxopiperidin-2-yl)propyl]urea

C17H29N5O2 — CID 167944036

IUPAC1-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-3-[2-methyl-2-(6-oxopiperidin-2-yl)propyl]urea
SMILESCc1nn(C)cc1C(C)NC(=O)NCC(C)(C)C1CCCC(=O)N1
InChIInChI=1S/C17H29N5O2/c1-11(13-9-22(5)21-12(13)2)19-16(24)18-10-17(3,4)14-7-6-8-15(23)20-14/h9,11,14H,6-8,10H2,1-5H3,(H,20,23)(H2,18,19,24)
InChIKeyULXBBSINCYBSGB-UHFFFAOYSA-N
MW335.45 g/mol
LogP1.78
Rot. Bonds5

About 1-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-3-[2-methyl-2-(6-oxopiperidin-2-yl)propyl]urea

1-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-3-[2-methyl-2-(6-oxopiperidin-2-yl)propyl]urea (PubChem CID 167944036) has the molecular formula C17H29N5O2 and a molecular weight of 335.45 g/mol. Its IUPAC name is 1-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-3-[2-methyl-2-(6-oxopiperidin-2-yl)propyl]urea.

Molecular Properties

Compound Name1-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-3-[2-methyl-2-(6-oxopiperidin-2-yl)propyl]urea
PubChem CID167944036
Molecular FormulaC17H29N5O2
Molecular Weight335.45 g/mol
Exact Mass335.23
IUPAC Name1-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-3-[2-methyl-2-(6-oxopiperidin-2-yl)propyl]urea
SMILESCc1nn(C)cc1C(C)NC(=O)NCC(C)(C)C1CCCC(=O)N1
InChIInChI=1S/C17H29N5O2/c1-11(13-9-22(5)21-12(13)2)19-16(24)18-10-17(3,4)14-7-6-8-15(23)20-14/h9,11,14H,6-8,10H2,1-5H3,(H,20,23)(H2,18,19,24)
InChIKeyULXBBSINCYBSGB-UHFFFAOYSA-N
XLogP1.78
TPSA88.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-3-[2-methyl-2-(6-oxopiperidin-2-yl)propyl]urea?
The IUPAC name of 1-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-3-[2-methyl-2-(6-oxopiperidin-2-yl)propyl]urea (CID 167944036) is 1-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-3-[2-methyl-2-(6-oxopiperidin-2-yl)propyl]urea.
What is the SMILES notation for 1-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-3-[2-methyl-2-(6-oxopiperidin-2-yl)propyl]urea?
The canonical SMILES for 1-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-3-[2-methyl-2-(6-oxopiperidin-2-yl)propyl]urea is Cc1nn(C)cc1C(C)NC(=O)NCC(C)(C)C1CCCC(=O)N1.
What is the InChIKey of 1-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-3-[2-methyl-2-(6-oxopiperidin-2-yl)propyl]urea?
The InChIKey is ULXBBSINCYBSGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5O2/c1-11(13-9-22(5)21-12(13)2)19-16(24)18-10-17(3,4)14-7-6-8-15(23)20-14/h9,11,14H,6-8,10H2,1-5H3,(H,20,23)(H2,18,19,24).
What are the key properties of 1-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-3-[2-methyl-2-(6-oxopiperidin-2-yl)propyl]urea?
1-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-3-[2-methyl-2-(6-oxopiperidin-2-yl)propyl]urea has a molecular weight of 335.45 g/mol, XLogP of 1.78, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-3-[2-methyl-2-(6-oxopiperidin-2-yl)propyl]urea is sourced from PubChem (CID 167944036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).