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

C12H20N4O2 — CID 111474396

IUPAC1-[(3-hydroxycyclohexyl)methyl]-3-(1-methylpyrazol-3-yl)urea
SMILESCn1ccc(NC(=O)NCC2CCCC(O)C2)n1
InChIInChI=1S/C12H20N4O2/c1-16-6-5-11(15-16)14-12(18)13-8-9-3-2-4-10(17)7-9/h5-6,9-10,17H,2-4,7-8H2,1H3,(H2,13,14,15,18)
InChIKeyXRSYZTQRPXCYLL-UHFFFAOYSA-N
MW252.32 g/mol
LogP1.09
Rot. Bonds3

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

1-[(3-hydroxycyclohexyl)methyl]-3-(1-methylpyrazol-3-yl)urea (PubChem CID 111474396) has the molecular formula C12H20N4O2 and a molecular weight of 252.32 g/mol. Its IUPAC name is 1-[(3-hydroxycyclohexyl)methyl]-3-(1-methylpyrazol-3-yl)urea.

Molecular Properties

Compound Name1-[(3-hydroxycyclohexyl)methyl]-3-(1-methylpyrazol-3-yl)urea
PubChem CID111474396
Molecular FormulaC12H20N4O2
Molecular Weight252.32 g/mol
Exact Mass252.16
IUPAC Name1-[(3-hydroxycyclohexyl)methyl]-3-(1-methylpyrazol-3-yl)urea
SMILESCn1ccc(NC(=O)NCC2CCCC(O)C2)n1
InChIInChI=1S/C12H20N4O2/c1-16-6-5-11(15-16)14-12(18)13-8-9-3-2-4-10(17)7-9/h5-6,9-10,17H,2-4,7-8H2,1H3,(H2,13,14,15,18)
InChIKeyXRSYZTQRPXCYLL-UHFFFAOYSA-N
XLogP1.09
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-hydroxycyclohexyl)methyl]-3-(1-methylpyrazol-3-yl)urea?
The IUPAC name of 1-[(3-hydroxycyclohexyl)methyl]-3-(1-methylpyrazol-3-yl)urea (CID 111474396) is 1-[(3-hydroxycyclohexyl)methyl]-3-(1-methylpyrazol-3-yl)urea.
What is the SMILES notation for 1-[(3-hydroxycyclohexyl)methyl]-3-(1-methylpyrazol-3-yl)urea?
The canonical SMILES for 1-[(3-hydroxycyclohexyl)methyl]-3-(1-methylpyrazol-3-yl)urea is Cn1ccc(NC(=O)NCC2CCCC(O)C2)n1.
What is the InChIKey of 1-[(3-hydroxycyclohexyl)methyl]-3-(1-methylpyrazol-3-yl)urea?
The InChIKey is XRSYZTQRPXCYLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2/c1-16-6-5-11(15-16)14-12(18)13-8-9-3-2-4-10(17)7-9/h5-6,9-10,17H,2-4,7-8H2,1H3,(H2,13,14,15,18).
What are the key properties of 1-[(3-hydroxycyclohexyl)methyl]-3-(1-methylpyrazol-3-yl)urea?
1-[(3-hydroxycyclohexyl)methyl]-3-(1-methylpyrazol-3-yl)urea has a molecular weight of 252.32 g/mol, XLogP of 1.09, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-hydroxycyclohexyl)methyl]-3-(1-methylpyrazol-3-yl)urea is sourced from PubChem (CID 111474396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).