(3S)-3-amino-4-cyclohexyl-1-[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazol-3-yl]butan-2-one

C25H37N3O3 — CID 159539586

IUPAC(3S)-3-amino-4-cyclohexyl-1-[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazol-3-yl]butan-2-one
SMILESCOc1cccc(OC)c1-c1cc(CC(=O)[C@@H](N)CC2CCCCC2)nn1CC(C)C
InChIInChI=1S/C25H37N3O3/c1-17(2)16-28-21(25-23(30-3)11-8-12-24(25)31-4)14-19(27-28)15-22(29)20(26)13-18-9-6-5-7-10-18/h8,11-12,14,17-18,20H,5-7,9-10,13,15-16,26H2,1-4H3/t20-/m0/s1
InChIKeyMEALMFQXXDVTGQ-FQEVSTJZSA-N
MW427.59 g/mol
LogP4.63
Rot. Bonds10

About (3S)-3-amino-4-cyclohexyl-1-[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazol-3-yl]butan-2-one

(3S)-3-amino-4-cyclohexyl-1-[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazol-3-yl]butan-2-one (PubChem CID 159539586) has the molecular formula C25H37N3O3 and a molecular weight of 427.59 g/mol. Its IUPAC name is (3S)-3-amino-4-cyclohexyl-1-[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazol-3-yl]butan-2-one.

Molecular Properties

Compound Name(3S)-3-amino-4-cyclohexyl-1-[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazol-3-yl]butan-2-one
PubChem CID159539586
Molecular FormulaC25H37N3O3
Molecular Weight427.59 g/mol
Exact Mass427.28
IUPAC Name(3S)-3-amino-4-cyclohexyl-1-[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazol-3-yl]butan-2-one
SMILESCOc1cccc(OC)c1-c1cc(CC(=O)[C@@H](N)CC2CCCCC2)nn1CC(C)C
InChIInChI=1S/C25H37N3O3/c1-17(2)16-28-21(25-23(30-3)11-8-12-24(25)31-4)14-19(27-28)15-22(29)20(26)13-18-9-6-5-7-10-18/h8,11-12,14,17-18,20H,5-7,9-10,13,15-16,26H2,1-4H3/t20-/m0/s1
InChIKeyMEALMFQXXDVTGQ-FQEVSTJZSA-N
XLogP4.63
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.59
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-cyclohexyl-1-[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazol-3-yl]butan-2-one?
The IUPAC name of (3S)-3-amino-4-cyclohexyl-1-[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazol-3-yl]butan-2-one (CID 159539586) is (3S)-3-amino-4-cyclohexyl-1-[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazol-3-yl]butan-2-one.
What is the SMILES notation for (3S)-3-amino-4-cyclohexyl-1-[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazol-3-yl]butan-2-one?
The canonical SMILES for (3S)-3-amino-4-cyclohexyl-1-[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazol-3-yl]butan-2-one is COc1cccc(OC)c1-c1cc(CC(=O)[C@@H](N)CC2CCCCC2)nn1CC(C)C.
What is the InChIKey of (3S)-3-amino-4-cyclohexyl-1-[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazol-3-yl]butan-2-one?
The InChIKey is MEALMFQXXDVTGQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H37N3O3/c1-17(2)16-28-21(25-23(30-3)11-8-12-24(25)31-4)14-19(27-28)15-22(29)20(26)13-18-9-6-5-7-10-18/h8,11-12,14,17-18,20H,5-7,9-10,13,15-16,26H2,1-4H3/t20-/m0/s1.
What are the key properties of (3S)-3-amino-4-cyclohexyl-1-[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazol-3-yl]butan-2-one?
(3S)-3-amino-4-cyclohexyl-1-[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazol-3-yl]butan-2-one has a molecular weight of 427.59 g/mol, XLogP of 4.63, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-cyclohexyl-1-[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazol-3-yl]butan-2-one is sourced from PubChem (CID 159539586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).