1-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[(9R)-6-oxaspiro[4.5]decan-9-yl]urea

C19H32N4O2 — CID 97234916

IUPAC1-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[(9R)-6-oxaspiro[4.5]decan-9-yl]urea
SMILESCc1cc(C)n(C[C@@H](C)CNC(=O)N[C@@H]2CCOC3(CCCC3)C2)n1
InChIInChI=1S/C19H32N4O2/c1-14(13-23-16(3)10-15(2)22-23)12-20-18(24)21-17-6-9-25-19(11-17)7-4-5-8-19/h10,14,17H,4-9,11-13H2,1-3H3,(H2,20,21,24)/t14-,17+/m0/s1
InChIKeyZEYQLOSMPYIFCU-WMLDXEAASA-N
MW348.49 g/mol
LogP2.93
Rot. Bonds5

About 1-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[(9R)-6-oxaspiro[4.5]decan-9-yl]urea

1-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[(9R)-6-oxaspiro[4.5]decan-9-yl]urea (PubChem CID 97234916) has the molecular formula C19H32N4O2 and a molecular weight of 348.49 g/mol. Its IUPAC name is 1-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[(9R)-6-oxaspiro[4.5]decan-9-yl]urea.

Molecular Properties

Compound Name1-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[(9R)-6-oxaspiro[4.5]decan-9-yl]urea
PubChem CID97234916
Molecular FormulaC19H32N4O2
Molecular Weight348.49 g/mol
Exact Mass348.25
IUPAC Name1-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[(9R)-6-oxaspiro[4.5]decan-9-yl]urea
SMILESCc1cc(C)n(C[C@@H](C)CNC(=O)N[C@@H]2CCOC3(CCCC3)C2)n1
InChIInChI=1S/C19H32N4O2/c1-14(13-23-16(3)10-15(2)22-23)12-20-18(24)21-17-6-9-25-19(11-17)7-4-5-8-19/h10,14,17H,4-9,11-13H2,1-3H3,(H2,20,21,24)/t14-,17+/m0/s1
InChIKeyZEYQLOSMPYIFCU-WMLDXEAASA-N
XLogP2.93
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 97306075
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1-[(9R)-6-oxaspiro[4.5]decan-9-yl]-3-[(2R)-2-thiophen-3-ylpropyl]urea
CID 97234996
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CID 97234998
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CID 94178790
1-[2-(6-methyl-3-pyridinyl)ethyl]-3-[(4S)-1-oxaspiro[5.5]undecan-4-yl]urea
CID 97235565
1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-(4-fluoro-2,3-dihydro-1H-inden-1-yl)urea
CID 86838349
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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[(9R)-6-oxaspiro[4.5]decan-9-yl]urea?
The IUPAC name of 1-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[(9R)-6-oxaspiro[4.5]decan-9-yl]urea (CID 97234916) is 1-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[(9R)-6-oxaspiro[4.5]decan-9-yl]urea.
What is the SMILES notation for 1-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[(9R)-6-oxaspiro[4.5]decan-9-yl]urea?
The canonical SMILES for 1-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[(9R)-6-oxaspiro[4.5]decan-9-yl]urea is Cc1cc(C)n(C[C@@H](C)CNC(=O)N[C@@H]2CCOC3(CCCC3)C2)n1.
What is the InChIKey of 1-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[(9R)-6-oxaspiro[4.5]decan-9-yl]urea?
The InChIKey is ZEYQLOSMPYIFCU-WMLDXEAASA-N. The full InChI is InChI=1S/C19H32N4O2/c1-14(13-23-16(3)10-15(2)22-23)12-20-18(24)21-17-6-9-25-19(11-17)7-4-5-8-19/h10,14,17H,4-9,11-13H2,1-3H3,(H2,20,21,24)/t14-,17+/m0/s1.
What are the key properties of 1-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[(9R)-6-oxaspiro[4.5]decan-9-yl]urea?
1-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[(9R)-6-oxaspiro[4.5]decan-9-yl]urea has a molecular weight of 348.49 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[(9R)-6-oxaspiro[4.5]decan-9-yl]urea is sourced from PubChem (CID 97234916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).