1-[(2S,6S)-2,6-dimethylcyclohexyl]-3-(2,5-dimethylpyrazol-3-yl)-1-methylurea

C15H26N4O — CID 95303024

IUPAC1-[(2S,6S)-2,6-dimethylcyclohexyl]-3-(2,5-dimethylpyrazol-3-yl)-1-methylurea
SMILESCc1cc(NC(=O)N(C)C2[C@@H](C)CCC[C@@H]2C)n(C)n1
InChIInChI=1S/C15H26N4O/c1-10-7-6-8-11(2)14(10)18(4)15(20)16-13-9-12(3)17-19(13)5/h9-11,14H,6-8H2,1-5H3,(H,16,20)/t10-,11-/m0/s1
InChIKeyBMDKSGAZOGLMPJ-QWRGUYRKSA-N
MW278.40 g/mol
LogP3.02
Rot. Bonds2

About 1-[(2S,6S)-2,6-dimethylcyclohexyl]-3-(2,5-dimethylpyrazol-3-yl)-1-methylurea

1-[(2S,6S)-2,6-dimethylcyclohexyl]-3-(2,5-dimethylpyrazol-3-yl)-1-methylurea (PubChem CID 95303024) has the molecular formula C15H26N4O and a molecular weight of 278.40 g/mol. Its IUPAC name is 1-[(2S,6S)-2,6-dimethylcyclohexyl]-3-(2,5-dimethylpyrazol-3-yl)-1-methylurea.

Molecular Properties

Compound Name1-[(2S,6S)-2,6-dimethylcyclohexyl]-3-(2,5-dimethylpyrazol-3-yl)-1-methylurea
PubChem CID95303024
Molecular FormulaC15H26N4O
Molecular Weight278.40 g/mol
Exact Mass278.21
IUPAC Name1-[(2S,6S)-2,6-dimethylcyclohexyl]-3-(2,5-dimethylpyrazol-3-yl)-1-methylurea
SMILESCc1cc(NC(=O)N(C)C2[C@@H](C)CCC[C@@H]2C)n(C)n1
InChIInChI=1S/C15H26N4O/c1-10-7-6-8-11(2)14(10)18(4)15(20)16-13-9-12(3)17-19(13)5/h9-11,14H,6-8H2,1-5H3,(H,16,20)/t10-,11-/m0/s1
InChIKeyBMDKSGAZOGLMPJ-QWRGUYRKSA-N
XLogP3.02
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,6S)-2,6-dimethylcyclohexyl]-3-(2,5-dimethylpyrazol-3-yl)-1-methylurea?
The IUPAC name of 1-[(2S,6S)-2,6-dimethylcyclohexyl]-3-(2,5-dimethylpyrazol-3-yl)-1-methylurea (CID 95303024) is 1-[(2S,6S)-2,6-dimethylcyclohexyl]-3-(2,5-dimethylpyrazol-3-yl)-1-methylurea.
What is the SMILES notation for 1-[(2S,6S)-2,6-dimethylcyclohexyl]-3-(2,5-dimethylpyrazol-3-yl)-1-methylurea?
The canonical SMILES for 1-[(2S,6S)-2,6-dimethylcyclohexyl]-3-(2,5-dimethylpyrazol-3-yl)-1-methylurea is Cc1cc(NC(=O)N(C)C2[C@@H](C)CCC[C@@H]2C)n(C)n1.
What is the InChIKey of 1-[(2S,6S)-2,6-dimethylcyclohexyl]-3-(2,5-dimethylpyrazol-3-yl)-1-methylurea?
The InChIKey is BMDKSGAZOGLMPJ-QWRGUYRKSA-N. The full InChI is InChI=1S/C15H26N4O/c1-10-7-6-8-11(2)14(10)18(4)15(20)16-13-9-12(3)17-19(13)5/h9-11,14H,6-8H2,1-5H3,(H,16,20)/t10-,11-/m0/s1.
What are the key properties of 1-[(2S,6S)-2,6-dimethylcyclohexyl]-3-(2,5-dimethylpyrazol-3-yl)-1-methylurea?
1-[(2S,6S)-2,6-dimethylcyclohexyl]-3-(2,5-dimethylpyrazol-3-yl)-1-methylurea has a molecular weight of 278.40 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,6S)-2,6-dimethylcyclohexyl]-3-(2,5-dimethylpyrazol-3-yl)-1-methylurea is sourced from PubChem (CID 95303024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).