3-[(1S,2S)-2-methoxycyclohexyl]-1-methyl-1-[(1-methylpyrazol-3-yl)methyl]urea

C14H24N4O2 — CID 138010318

IUPAC3-[(1S,2S)-2-methoxycyclohexyl]-1-methyl-1-[(1-methylpyrazol-3-yl)methyl]urea
SMILESCO[C@H]1CCCC[C@@H]1NC(=O)N(C)Cc1ccn(C)n1
InChIInChI=1S/C14H24N4O2/c1-17(10-11-8-9-18(2)16-11)14(19)15-12-6-4-5-7-13(12)20-3/h8-9,12-13H,4-7,10H2,1-3H3,(H,15,19)/t12-,13-/m0/s1
InChIKeyBPBITAIMNWXFMF-STQMWFEESA-N
MW280.37 g/mol
LogP1.52
Rot. Bonds4

About 3-[(1S,2S)-2-methoxycyclohexyl]-1-methyl-1-[(1-methylpyrazol-3-yl)methyl]urea

3-[(1S,2S)-2-methoxycyclohexyl]-1-methyl-1-[(1-methylpyrazol-3-yl)methyl]urea (PubChem CID 138010318) has the molecular formula C14H24N4O2 and a molecular weight of 280.37 g/mol. Its IUPAC name is 3-[(1S,2S)-2-methoxycyclohexyl]-1-methyl-1-[(1-methylpyrazol-3-yl)methyl]urea.

Molecular Properties

Compound Name3-[(1S,2S)-2-methoxycyclohexyl]-1-methyl-1-[(1-methylpyrazol-3-yl)methyl]urea
PubChem CID138010318
Molecular FormulaC14H24N4O2
Molecular Weight280.37 g/mol
Exact Mass280.19
IUPAC Name3-[(1S,2S)-2-methoxycyclohexyl]-1-methyl-1-[(1-methylpyrazol-3-yl)methyl]urea
SMILESCO[C@H]1CCCC[C@@H]1NC(=O)N(C)Cc1ccn(C)n1
InChIInChI=1S/C14H24N4O2/c1-17(10-11-8-9-18(2)16-11)14(19)15-12-6-4-5-7-13(12)20-3/h8-9,12-13H,4-7,10H2,1-3H3,(H,15,19)/t12-,13-/m0/s1
InChIKeyBPBITAIMNWXFMF-STQMWFEESA-N
XLogP1.52
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2S)-2-methoxycyclohexyl]-1-methyl-1-[(1-methylpyrazol-3-yl)methyl]urea?
The IUPAC name of 3-[(1S,2S)-2-methoxycyclohexyl]-1-methyl-1-[(1-methylpyrazol-3-yl)methyl]urea (CID 138010318) is 3-[(1S,2S)-2-methoxycyclohexyl]-1-methyl-1-[(1-methylpyrazol-3-yl)methyl]urea.
What is the SMILES notation for 3-[(1S,2S)-2-methoxycyclohexyl]-1-methyl-1-[(1-methylpyrazol-3-yl)methyl]urea?
The canonical SMILES for 3-[(1S,2S)-2-methoxycyclohexyl]-1-methyl-1-[(1-methylpyrazol-3-yl)methyl]urea is CO[C@H]1CCCC[C@@H]1NC(=O)N(C)Cc1ccn(C)n1.
What is the InChIKey of 3-[(1S,2S)-2-methoxycyclohexyl]-1-methyl-1-[(1-methylpyrazol-3-yl)methyl]urea?
The InChIKey is BPBITAIMNWXFMF-STQMWFEESA-N. The full InChI is InChI=1S/C14H24N4O2/c1-17(10-11-8-9-18(2)16-11)14(19)15-12-6-4-5-7-13(12)20-3/h8-9,12-13H,4-7,10H2,1-3H3,(H,15,19)/t12-,13-/m0/s1.
What are the key properties of 3-[(1S,2S)-2-methoxycyclohexyl]-1-methyl-1-[(1-methylpyrazol-3-yl)methyl]urea?
3-[(1S,2S)-2-methoxycyclohexyl]-1-methyl-1-[(1-methylpyrazol-3-yl)methyl]urea has a molecular weight of 280.37 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2S)-2-methoxycyclohexyl]-1-methyl-1-[(1-methylpyrazol-3-yl)methyl]urea is sourced from PubChem (CID 138010318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).