1-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-3-(1-methylpyrazol-3-yl)urea

C16H28N4O2 — CID 111116977

IUPAC1-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-3-(1-methylpyrazol-3-yl)urea
SMILESCn1ccc(NC(=O)NCC2(O)CCC(C(C)(C)C)CC2)n1
InChIInChI=1S/C16H28N4O2/c1-15(2,3)12-5-8-16(22,9-6-12)11-17-14(21)18-13-7-10-20(4)19-13/h7,10,12,22H,5-6,8-9,11H2,1-4H3,(H2,17,18,19,21)
InChIKeyHTZCDROPVFBOIK-UHFFFAOYSA-N
MW308.43 g/mol
LogP2.51
Rot. Bonds3

About 1-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-3-(1-methylpyrazol-3-yl)urea

1-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-3-(1-methylpyrazol-3-yl)urea (PubChem CID 111116977) has the molecular formula C16H28N4O2 and a molecular weight of 308.43 g/mol. Its IUPAC name is 1-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-3-(1-methylpyrazol-3-yl)urea.

Molecular Properties

Compound Name1-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-3-(1-methylpyrazol-3-yl)urea
PubChem CID111116977
Molecular FormulaC16H28N4O2
Molecular Weight308.43 g/mol
Exact Mass308.22
IUPAC Name1-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-3-(1-methylpyrazol-3-yl)urea
SMILESCn1ccc(NC(=O)NCC2(O)CCC(C(C)(C)C)CC2)n1
InChIInChI=1S/C16H28N4O2/c1-15(2,3)12-5-8-16(22,9-6-12)11-17-14(21)18-13-7-10-20(4)19-13/h7,10,12,22H,5-6,8-9,11H2,1-4H3,(H2,17,18,19,21)
InChIKeyHTZCDROPVFBOIK-UHFFFAOYSA-N
XLogP2.51
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-3-(1-methylpyrazol-3-yl)urea?
The IUPAC name of 1-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-3-(1-methylpyrazol-3-yl)urea (CID 111116977) is 1-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-3-(1-methylpyrazol-3-yl)urea.
What is the SMILES notation for 1-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-3-(1-methylpyrazol-3-yl)urea?
The canonical SMILES for 1-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-3-(1-methylpyrazol-3-yl)urea is Cn1ccc(NC(=O)NCC2(O)CCC(C(C)(C)C)CC2)n1.
What is the InChIKey of 1-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-3-(1-methylpyrazol-3-yl)urea?
The InChIKey is HTZCDROPVFBOIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O2/c1-15(2,3)12-5-8-16(22,9-6-12)11-17-14(21)18-13-7-10-20(4)19-13/h7,10,12,22H,5-6,8-9,11H2,1-4H3,(H2,17,18,19,21).
What are the key properties of 1-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-3-(1-methylpyrazol-3-yl)urea?
1-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-3-(1-methylpyrazol-3-yl)urea has a molecular weight of 308.43 g/mol, XLogP of 2.51, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-3-(1-methylpyrazol-3-yl)urea is sourced from PubChem (CID 111116977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).