4-amino-2-(2-hydroxycyclohexyl)-5-(2-methylpropyl)-1H-pyrazol-3-one

C13H23N3O2 — CID 103995227

IUPAC4-amino-2-(2-hydroxycyclohexyl)-5-(2-methylpropyl)-1H-pyrazol-3-one
SMILESCC(C)Cc1[nH]n(C2CCCCC2O)c(=O)c1N
InChIInChI=1S/C13H23N3O2/c1-8(2)7-9-12(14)13(18)16(15-9)10-5-3-4-6-11(10)17/h8,10-11,15,17H,3-7,14H2,1-2H3
InChIKeyVVMQIRKBZXHCIM-UHFFFAOYSA-N
MW253.35 g/mol
LogP1.43
Rot. Bonds3

About 4-amino-2-(2-hydroxycyclohexyl)-5-(2-methylpropyl)-1H-pyrazol-3-one

4-amino-2-(2-hydroxycyclohexyl)-5-(2-methylpropyl)-1H-pyrazol-3-one (PubChem CID 103995227) has the molecular formula C13H23N3O2 and a molecular weight of 253.35 g/mol. Its IUPAC name is 4-amino-2-(2-hydroxycyclohexyl)-5-(2-methylpropyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-amino-2-(2-hydroxycyclohexyl)-5-(2-methylpropyl)-1H-pyrazol-3-one
PubChem CID103995227
Molecular FormulaC13H23N3O2
Molecular Weight253.35 g/mol
Exact Mass253.18
IUPAC Name4-amino-2-(2-hydroxycyclohexyl)-5-(2-methylpropyl)-1H-pyrazol-3-one
SMILESCC(C)Cc1[nH]n(C2CCCCC2O)c(=O)c1N
InChIInChI=1S/C13H23N3O2/c1-8(2)7-9-12(14)13(18)16(15-9)10-5-3-4-6-11(10)17/h8,10-11,15,17H,3-7,14H2,1-2H3
InChIKeyVVMQIRKBZXHCIM-UHFFFAOYSA-N
XLogP1.43
TPSA84.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(2-hydroxycyclohexyl)-5-(2-methylpropyl)-1H-pyrazol-3-one?
The IUPAC name of 4-amino-2-(2-hydroxycyclohexyl)-5-(2-methylpropyl)-1H-pyrazol-3-one (CID 103995227) is 4-amino-2-(2-hydroxycyclohexyl)-5-(2-methylpropyl)-1H-pyrazol-3-one.
What is the SMILES notation for 4-amino-2-(2-hydroxycyclohexyl)-5-(2-methylpropyl)-1H-pyrazol-3-one?
The canonical SMILES for 4-amino-2-(2-hydroxycyclohexyl)-5-(2-methylpropyl)-1H-pyrazol-3-one is CC(C)Cc1[nH]n(C2CCCCC2O)c(=O)c1N.
What is the InChIKey of 4-amino-2-(2-hydroxycyclohexyl)-5-(2-methylpropyl)-1H-pyrazol-3-one?
The InChIKey is VVMQIRKBZXHCIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2/c1-8(2)7-9-12(14)13(18)16(15-9)10-5-3-4-6-11(10)17/h8,10-11,15,17H,3-7,14H2,1-2H3.
What are the key properties of 4-amino-2-(2-hydroxycyclohexyl)-5-(2-methylpropyl)-1H-pyrazol-3-one?
4-amino-2-(2-hydroxycyclohexyl)-5-(2-methylpropyl)-1H-pyrazol-3-one has a molecular weight of 253.35 g/mol, XLogP of 1.43, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(2-hydroxycyclohexyl)-5-(2-methylpropyl)-1H-pyrazol-3-one is sourced from PubChem (CID 103995227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).