1-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-3-(2,4,4-trimethylpentan-2-yl)urea

C17H32N4O — CID 71878927

IUPAC1-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-3-(2,4,4-trimethylpentan-2-yl)urea
SMILESCc1nn(C(C)C)c(C)c1NC(=O)NC(C)(C)CC(C)(C)C
InChIInChI=1S/C17H32N4O/c1-11(2)21-13(4)14(12(3)20-21)18-15(22)19-17(8,9)10-16(5,6)7/h11H,10H2,1-9H3,(H2,18,19,22)
InChIKeyBHUMTBXNMZXBKA-UHFFFAOYSA-N
MW308.47 g/mol
LogP4.42
Rot. Bonds4

About 1-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-3-(2,4,4-trimethylpentan-2-yl)urea

1-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-3-(2,4,4-trimethylpentan-2-yl)urea (PubChem CID 71878927) has the molecular formula C17H32N4O and a molecular weight of 308.47 g/mol. Its IUPAC name is 1-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-3-(2,4,4-trimethylpentan-2-yl)urea.

Molecular Properties

Compound Name1-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-3-(2,4,4-trimethylpentan-2-yl)urea
PubChem CID71878927
Molecular FormulaC17H32N4O
Molecular Weight308.47 g/mol
Exact Mass308.26
IUPAC Name1-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-3-(2,4,4-trimethylpentan-2-yl)urea
SMILESCc1nn(C(C)C)c(C)c1NC(=O)NC(C)(C)CC(C)(C)C
InChIInChI=1S/C17H32N4O/c1-11(2)21-13(4)14(12(3)20-21)18-15(22)19-17(8,9)10-16(5,6)7/h11H,10H2,1-9H3,(H2,18,19,22)
InChIKeyBHUMTBXNMZXBKA-UHFFFAOYSA-N
XLogP4.42
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.47
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-3-(2,4,4-trimethylpentan-2-yl)urea?
The IUPAC name of 1-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-3-(2,4,4-trimethylpentan-2-yl)urea (CID 71878927) is 1-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-3-(2,4,4-trimethylpentan-2-yl)urea.
What is the SMILES notation for 1-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-3-(2,4,4-trimethylpentan-2-yl)urea?
The canonical SMILES for 1-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-3-(2,4,4-trimethylpentan-2-yl)urea is Cc1nn(C(C)C)c(C)c1NC(=O)NC(C)(C)CC(C)(C)C.
What is the InChIKey of 1-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-3-(2,4,4-trimethylpentan-2-yl)urea?
The InChIKey is BHUMTBXNMZXBKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N4O/c1-11(2)21-13(4)14(12(3)20-21)18-15(22)19-17(8,9)10-16(5,6)7/h11H,10H2,1-9H3,(H2,18,19,22).
What are the key properties of 1-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-3-(2,4,4-trimethylpentan-2-yl)urea?
1-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-3-(2,4,4-trimethylpentan-2-yl)urea has a molecular weight of 308.47 g/mol, XLogP of 4.42, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-3-(2,4,4-trimethylpentan-2-yl)urea is sourced from PubChem (CID 71878927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).