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

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

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Related Compounds

1-tert-butyl-3-(1-methyl-6-oxopiperidin-3-yl)urea
CID 115693464
5-[(1-methyl-6-oxopiperidin-3-yl)carbamoylamino]pyridine-3-carboxylic acid
CID 64667847
2-(ethylamino)-2-methyl-N-(1-methyl-6-oxopiperidin-3-yl)propanamide
CID 64669408
2-methyl-2-[(1-methyl-6-oxopiperidin-3-yl)carbamoylamino]butanoic acid
CID 79801781
1-[3-ethyl-4-(4-fluorophenyl)-1-methylpyrazol-5-yl]-3-(1-methyl-6-oxopiperidin-3-yl)urea
CID 118793169
(2R)-3,3-dimethyl-2-[(1-methyl-6-oxopiperidin-3-yl)carbamoylamino]butanoic acid
CID 103928096
2-(aminomethyl)-4,4-dimethyl-N-(1-methyl-6-oxopiperidin-3-yl)pentanamide
CID 107472255
(2S)-3,3-dimethyl-2-[(1-methyl-6-oxopiperidin-3-yl)carbamoylamino]butanoic acid
CID 64668639
1-[(3S)-1-methyl-6-oxopiperidin-3-yl]-3-[2-(pyridin-2-ylmethoxy)phenyl]urea
CID 125178879
2-bromo-N-(1-methyl-6-oxopiperidin-3-yl)pyridine-4-carboxamide
CID 103752814
1-cyclopropyl-3-(2,5-dimethylpyrazol-3-yl)urea
CID 115581841
1-[(6S)-3-benzyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-(3-ethyl-1-methylpyrazol-5-yl)urea
CID 97344282

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).