(1R,2S)-1-[(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]-2,3-dihydro-1H-inden-2-ol

C17H22ClN3O — CID 49463080

IUPAC(1R,2S)-1-[(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]-2,3-dihydro-1H-inden-2-ol
SMILESCC(C)c1nn(C)c(Cl)c1CN[C@@H]1c2ccccc2C[C@@H]1O
InChIInChI=1S/C17H22ClN3O/c1-10(2)15-13(17(18)21(3)20-15)9-19-16-12-7-5-4-6-11(12)8-14(16)22/h4-7,10,14,16,19,22H,8-9H2,1-3H3/t14-,16+/m0/s1
InChIKeyVKCUDKAMNZSXOJ-GOEBONIOSA-N
MW319.84 g/mol
LogP2.94
Rot. Bonds4

About (1R,2S)-1-[(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]-2,3-dihydro-1H-inden-2-ol

(1R,2S)-1-[(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]-2,3-dihydro-1H-inden-2-ol (PubChem CID 49463080) has the molecular formula C17H22ClN3O and a molecular weight of 319.84 g/mol. Its IUPAC name is (1R,2S)-1-[(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]-2,3-dihydro-1H-inden-2-ol.

Molecular Properties

Compound Name(1R,2S)-1-[(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]-2,3-dihydro-1H-inden-2-ol
PubChem CID49463080
Molecular FormulaC17H22ClN3O
Molecular Weight319.84 g/mol
Exact Mass319.15
IUPAC Name(1R,2S)-1-[(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]-2,3-dihydro-1H-inden-2-ol
SMILESCC(C)c1nn(C)c(Cl)c1CN[C@@H]1c2ccccc2C[C@@H]1O
InChIInChI=1S/C17H22ClN3O/c1-10(2)15-13(17(18)21(3)20-15)9-19-16-12-7-5-4-6-11(12)8-14(16)22/h4-7,10,14,16,19,22H,8-9H2,1-3H3/t14-,16+/m0/s1
InChIKeyVKCUDKAMNZSXOJ-GOEBONIOSA-N
XLogP2.94
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.84
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-[(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]-2,3-dihydro-1H-inden-2-ol?
The IUPAC name of (1R,2S)-1-[(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]-2,3-dihydro-1H-inden-2-ol (CID 49463080) is (1R,2S)-1-[(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]-2,3-dihydro-1H-inden-2-ol.
What is the SMILES notation for (1R,2S)-1-[(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]-2,3-dihydro-1H-inden-2-ol?
The canonical SMILES for (1R,2S)-1-[(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]-2,3-dihydro-1H-inden-2-ol is CC(C)c1nn(C)c(Cl)c1CN[C@@H]1c2ccccc2C[C@@H]1O.
What is the InChIKey of (1R,2S)-1-[(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]-2,3-dihydro-1H-inden-2-ol?
The InChIKey is VKCUDKAMNZSXOJ-GOEBONIOSA-N. The full InChI is InChI=1S/C17H22ClN3O/c1-10(2)15-13(17(18)21(3)20-15)9-19-16-12-7-5-4-6-11(12)8-14(16)22/h4-7,10,14,16,19,22H,8-9H2,1-3H3/t14-,16+/m0/s1.
What are the key properties of (1R,2S)-1-[(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]-2,3-dihydro-1H-inden-2-ol?
(1R,2S)-1-[(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]-2,3-dihydro-1H-inden-2-ol has a molecular weight of 319.84 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-[(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]-2,3-dihydro-1H-inden-2-ol is sourced from PubChem (CID 49463080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).