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

C17H30N4O2 — CID 111115207

IUPAC1-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]urea
SMILESCn1cc(CNC(=O)NCC2(O)CCC(C(C)(C)C)CC2)cn1
InChIInChI=1S/C17H30N4O2/c1-16(2,3)14-5-7-17(23,8-6-14)12-19-15(22)18-9-13-10-20-21(4)11-13/h10-11,14,23H,5-9,12H2,1-4H3,(H2,18,19,22)
InChIKeyYETGSSGNKSLRTN-UHFFFAOYSA-N
MW322.45 g/mol
LogP2.19
Rot. Bonds4

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

1-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]urea (PubChem CID 111115207) has the molecular formula C17H30N4O2 and a molecular weight of 322.45 g/mol. Its IUPAC name is 1-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]urea.

Molecular Properties

Compound Name1-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]urea
PubChem CID111115207
Molecular FormulaC17H30N4O2
Molecular Weight322.45 g/mol
Exact Mass322.24
IUPAC Name1-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]urea
SMILESCn1cc(CNC(=O)NCC2(O)CCC(C(C)(C)C)CC2)cn1
InChIInChI=1S/C17H30N4O2/c1-16(2,3)14-5-7-17(23,8-6-14)12-19-15(22)18-9-13-10-20-21(4)11-13/h10-11,14,23H,5-9,12H2,1-4H3,(H2,18,19,22)
InChIKeyYETGSSGNKSLRTN-UHFFFAOYSA-N
XLogP2.19
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 52.19
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-4-yl)methyl]urea?
The IUPAC name of 1-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]urea (CID 111115207) is 1-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]urea.
What is the SMILES notation for 1-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]urea?
The canonical SMILES for 1-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]urea is Cn1cc(CNC(=O)NCC2(O)CCC(C(C)(C)C)CC2)cn1.
What is the InChIKey of 1-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]urea?
The InChIKey is YETGSSGNKSLRTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O2/c1-16(2,3)14-5-7-17(23,8-6-14)12-19-15(22)18-9-13-10-20-21(4)11-13/h10-11,14,23H,5-9,12H2,1-4H3,(H2,18,19,22).
What are the key properties of 1-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]urea?
1-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]urea has a molecular weight of 322.45 g/mol, XLogP of 2.19, 4 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-4-yl)methyl]urea is sourced from PubChem (CID 111115207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).