1-[(1S,3R)-3-methoxy-2,2,3-trimethylcyclobutyl]-3-[(1-methylpyrazol-4-yl)methyl]urea

C14H24N4O2 — CID 95931426

IUPAC1-[(1S,3R)-3-methoxy-2,2,3-trimethylcyclobutyl]-3-[(1-methylpyrazol-4-yl)methyl]urea
SMILESCO[C@]1(C)C[C@H](NC(=O)NCc2cnn(C)c2)C1(C)C
InChIInChI=1S/C14H24N4O2/c1-13(2)11(6-14(13,3)20-5)17-12(19)15-7-10-8-16-18(4)9-10/h8-9,11H,6-7H2,1-5H3,(H2,15,17,19)/t11-,14+/m0/s1
InChIKeyUXKSZMOIXAFMFD-SMDDNHRTSA-N
MW280.37 g/mol
LogP1.42
Rot. Bonds4

About 1-[(1S,3R)-3-methoxy-2,2,3-trimethylcyclobutyl]-3-[(1-methylpyrazol-4-yl)methyl]urea

1-[(1S,3R)-3-methoxy-2,2,3-trimethylcyclobutyl]-3-[(1-methylpyrazol-4-yl)methyl]urea (PubChem CID 95931426) has the molecular formula C14H24N4O2 and a molecular weight of 280.37 g/mol. Its IUPAC name is 1-[(1S,3R)-3-methoxy-2,2,3-trimethylcyclobutyl]-3-[(1-methylpyrazol-4-yl)methyl]urea.

Molecular Properties

Compound Name1-[(1S,3R)-3-methoxy-2,2,3-trimethylcyclobutyl]-3-[(1-methylpyrazol-4-yl)methyl]urea
PubChem CID95931426
Molecular FormulaC14H24N4O2
Molecular Weight280.37 g/mol
Exact Mass280.19
IUPAC Name1-[(1S,3R)-3-methoxy-2,2,3-trimethylcyclobutyl]-3-[(1-methylpyrazol-4-yl)methyl]urea
SMILESCO[C@]1(C)C[C@H](NC(=O)NCc2cnn(C)c2)C1(C)C
InChIInChI=1S/C14H24N4O2/c1-13(2)11(6-14(13,3)20-5)17-12(19)15-7-10-8-16-18(4)9-10/h8-9,11H,6-7H2,1-5H3,(H2,15,17,19)/t11-,14+/m0/s1
InChIKeyUXKSZMOIXAFMFD-SMDDNHRTSA-N
XLogP1.42
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3R)-3-methoxy-2,2,3-trimethylcyclobutyl]-3-[(1-methylpyrazol-4-yl)methyl]urea?
The IUPAC name of 1-[(1S,3R)-3-methoxy-2,2,3-trimethylcyclobutyl]-3-[(1-methylpyrazol-4-yl)methyl]urea (CID 95931426) is 1-[(1S,3R)-3-methoxy-2,2,3-trimethylcyclobutyl]-3-[(1-methylpyrazol-4-yl)methyl]urea.
What is the SMILES notation for 1-[(1S,3R)-3-methoxy-2,2,3-trimethylcyclobutyl]-3-[(1-methylpyrazol-4-yl)methyl]urea?
The canonical SMILES for 1-[(1S,3R)-3-methoxy-2,2,3-trimethylcyclobutyl]-3-[(1-methylpyrazol-4-yl)methyl]urea is CO[C@]1(C)C[C@H](NC(=O)NCc2cnn(C)c2)C1(C)C.
What is the InChIKey of 1-[(1S,3R)-3-methoxy-2,2,3-trimethylcyclobutyl]-3-[(1-methylpyrazol-4-yl)methyl]urea?
The InChIKey is UXKSZMOIXAFMFD-SMDDNHRTSA-N. The full InChI is InChI=1S/C14H24N4O2/c1-13(2)11(6-14(13,3)20-5)17-12(19)15-7-10-8-16-18(4)9-10/h8-9,11H,6-7H2,1-5H3,(H2,15,17,19)/t11-,14+/m0/s1.
What are the key properties of 1-[(1S,3R)-3-methoxy-2,2,3-trimethylcyclobutyl]-3-[(1-methylpyrazol-4-yl)methyl]urea?
1-[(1S,3R)-3-methoxy-2,2,3-trimethylcyclobutyl]-3-[(1-methylpyrazol-4-yl)methyl]urea has a molecular weight of 280.37 g/mol, XLogP of 1.42, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,3R)-3-methoxy-2,2,3-trimethylcyclobutyl]-3-[(1-methylpyrazol-4-yl)methyl]urea is sourced from PubChem (CID 95931426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).