[4-(dimethylamino)phenyl]-[(5R)-5-hydroxy-3-(2-methylpropyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone

C17H22F3N3O2 — CID 1159440

IUPAC[4-(dimethylamino)phenyl]-[(5R)-5-hydroxy-3-(2-methylpropyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
SMILESCC(C)CC1=NN(C(=O)c2ccc(N(C)C)cc2)[C@](O)(C(F)(F)F)C1
InChIInChI=1S/C17H22F3N3O2/c1-11(2)9-13-10-16(25,17(18,19)20)23(21-13)15(24)12-5-7-14(8-6-12)22(3)4/h5-8,11,25H,9-10H2,1-4H3/t16-/m1/s1
InChIKeyNJTALGXDJIOECH-MRXNPFEDSA-N
MW357.38 g/mol
LogP3.25
Rot. Bonds4

About [4-(dimethylamino)phenyl]-[(5R)-5-hydroxy-3-(2-methylpropyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone

[4-(dimethylamino)phenyl]-[(5R)-5-hydroxy-3-(2-methylpropyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone (PubChem CID 1159440) has the molecular formula C17H22F3N3O2 and a molecular weight of 357.38 g/mol. Its IUPAC name is [4-(dimethylamino)phenyl]-[(5R)-5-hydroxy-3-(2-methylpropyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone.

Molecular Properties

Compound Name[4-(dimethylamino)phenyl]-[(5R)-5-hydroxy-3-(2-methylpropyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
PubChem CID1159440
Molecular FormulaC17H22F3N3O2
Molecular Weight357.38 g/mol
Exact Mass357.17
IUPAC Name[4-(dimethylamino)phenyl]-[(5R)-5-hydroxy-3-(2-methylpropyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
SMILESCC(C)CC1=NN(C(=O)c2ccc(N(C)C)cc2)[C@](O)(C(F)(F)F)C1
InChIInChI=1S/C17H22F3N3O2/c1-11(2)9-13-10-16(25,17(18,19)20)23(21-13)15(24)12-5-7-14(8-6-12)22(3)4/h5-8,11,25H,9-10H2,1-4H3/t16-/m1/s1
InChIKeyNJTALGXDJIOECH-MRXNPFEDSA-N
XLogP3.25
TPSA56.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.38
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(dimethylamino)phenyl]-[(5R)-5-hydroxy-3-(2-methylpropyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The IUPAC name of [4-(dimethylamino)phenyl]-[(5R)-5-hydroxy-3-(2-methylpropyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone (CID 1159440) is [4-(dimethylamino)phenyl]-[(5R)-5-hydroxy-3-(2-methylpropyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone.
What is the SMILES notation for [4-(dimethylamino)phenyl]-[(5R)-5-hydroxy-3-(2-methylpropyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The canonical SMILES for [4-(dimethylamino)phenyl]-[(5R)-5-hydroxy-3-(2-methylpropyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone is CC(C)CC1=NN(C(=O)c2ccc(N(C)C)cc2)[C@](O)(C(F)(F)F)C1.
What is the InChIKey of [4-(dimethylamino)phenyl]-[(5R)-5-hydroxy-3-(2-methylpropyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The InChIKey is NJTALGXDJIOECH-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H22F3N3O2/c1-11(2)9-13-10-16(25,17(18,19)20)23(21-13)15(24)12-5-7-14(8-6-12)22(3)4/h5-8,11,25H,9-10H2,1-4H3/t16-/m1/s1.
What are the key properties of [4-(dimethylamino)phenyl]-[(5R)-5-hydroxy-3-(2-methylpropyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
[4-(dimethylamino)phenyl]-[(5R)-5-hydroxy-3-(2-methylpropyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone has a molecular weight of 357.38 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(dimethylamino)phenyl]-[(5R)-5-hydroxy-3-(2-methylpropyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone is sourced from PubChem (CID 1159440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).