1-[3-(2,2-dimethylpropyl)-1-methylpyrazol-5-yl]-3-[(3S)-1-methyl-6-oxopiperidin-3-yl]urea

C16H27N5O2 — CID 95774153

IUPAC1-[3-(2,2-dimethylpropyl)-1-methylpyrazol-5-yl]-3-[(3S)-1-methyl-6-oxopiperidin-3-yl]urea
SMILESCN1C[C@@H](NC(=O)Nc2cc(CC(C)(C)C)nn2C)CCC1=O
InChIInChI=1S/C16H27N5O2/c1-16(2,3)9-12-8-13(21(5)19-12)18-15(23)17-11-6-7-14(22)20(4)10-11/h8,11H,6-7,9-10H2,1-5H3,(H2,17,18,23)/t11-/m0/s1
InChIKeyJMBNXNLOJUWGNY-NSHDSACASA-N
MW321.43 g/mol
LogP1.75
Rot. Bonds3

About 1-[3-(2,2-dimethylpropyl)-1-methylpyrazol-5-yl]-3-[(3S)-1-methyl-6-oxopiperidin-3-yl]urea

1-[3-(2,2-dimethylpropyl)-1-methylpyrazol-5-yl]-3-[(3S)-1-methyl-6-oxopiperidin-3-yl]urea (PubChem CID 95774153) has the molecular formula C16H27N5O2 and a molecular weight of 321.43 g/mol. Its IUPAC name is 1-[3-(2,2-dimethylpropyl)-1-methylpyrazol-5-yl]-3-[(3S)-1-methyl-6-oxopiperidin-3-yl]urea.

Molecular Properties

Compound Name1-[3-(2,2-dimethylpropyl)-1-methylpyrazol-5-yl]-3-[(3S)-1-methyl-6-oxopiperidin-3-yl]urea
PubChem CID95774153
Molecular FormulaC16H27N5O2
Molecular Weight321.43 g/mol
Exact Mass321.22
IUPAC Name1-[3-(2,2-dimethylpropyl)-1-methylpyrazol-5-yl]-3-[(3S)-1-methyl-6-oxopiperidin-3-yl]urea
SMILESCN1C[C@@H](NC(=O)Nc2cc(CC(C)(C)C)nn2C)CCC1=O
InChIInChI=1S/C16H27N5O2/c1-16(2,3)9-12-8-13(21(5)19-12)18-15(23)17-11-6-7-14(22)20(4)10-11/h8,11H,6-7,9-10H2,1-5H3,(H2,17,18,23)/t11-/m0/s1
InChIKeyJMBNXNLOJUWGNY-NSHDSACASA-N
XLogP1.75
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.43
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,2-dimethylpropyl)-1-methylpyrazol-5-yl]-3-[(3S)-1-methyl-6-oxopiperidin-3-yl]urea?
The IUPAC name of 1-[3-(2,2-dimethylpropyl)-1-methylpyrazol-5-yl]-3-[(3S)-1-methyl-6-oxopiperidin-3-yl]urea (CID 95774153) is 1-[3-(2,2-dimethylpropyl)-1-methylpyrazol-5-yl]-3-[(3S)-1-methyl-6-oxopiperidin-3-yl]urea.
What is the SMILES notation for 1-[3-(2,2-dimethylpropyl)-1-methylpyrazol-5-yl]-3-[(3S)-1-methyl-6-oxopiperidin-3-yl]urea?
The canonical SMILES for 1-[3-(2,2-dimethylpropyl)-1-methylpyrazol-5-yl]-3-[(3S)-1-methyl-6-oxopiperidin-3-yl]urea is CN1C[C@@H](NC(=O)Nc2cc(CC(C)(C)C)nn2C)CCC1=O.
What is the InChIKey of 1-[3-(2,2-dimethylpropyl)-1-methylpyrazol-5-yl]-3-[(3S)-1-methyl-6-oxopiperidin-3-yl]urea?
The InChIKey is JMBNXNLOJUWGNY-NSHDSACASA-N. The full InChI is InChI=1S/C16H27N5O2/c1-16(2,3)9-12-8-13(21(5)19-12)18-15(23)17-11-6-7-14(22)20(4)10-11/h8,11H,6-7,9-10H2,1-5H3,(H2,17,18,23)/t11-/m0/s1.
What are the key properties of 1-[3-(2,2-dimethylpropyl)-1-methylpyrazol-5-yl]-3-[(3S)-1-methyl-6-oxopiperidin-3-yl]urea?
1-[3-(2,2-dimethylpropyl)-1-methylpyrazol-5-yl]-3-[(3S)-1-methyl-6-oxopiperidin-3-yl]urea has a molecular weight of 321.43 g/mol, XLogP of 1.75, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,2-dimethylpropyl)-1-methylpyrazol-5-yl]-3-[(3S)-1-methyl-6-oxopiperidin-3-yl]urea is sourced from PubChem (CID 95774153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).