1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one

C16H25N3O2 — CID 72930013

IUPAC1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
SMILESC[C@@H]1CN(C(=O)CCc2n[nH]c3c2CCCC3)C[C@]1(C)O
InChIInChI=1S/C16H25N3O2/c1-11-9-19(10-16(11,2)21)15(20)8-7-14-12-5-3-4-6-13(12)17-18-14/h11,21H,3-10H2,1-2H3,(H,17,18)/t11-,16+/m1/s1
InChIKeyBSHMXPUMAXLEDK-BZNIZROVSA-N
MW291.40 g/mol
LogP1.45
Rot. Bonds3

About 1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one

1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one (PubChem CID 72930013) has the molecular formula C16H25N3O2 and a molecular weight of 291.40 g/mol. Its IUPAC name is 1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one.

Molecular Properties

Compound Name1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
PubChem CID72930013
Molecular FormulaC16H25N3O2
Molecular Weight291.40 g/mol
Exact Mass291.19
IUPAC Name1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
SMILESC[C@@H]1CN(C(=O)CCc2n[nH]c3c2CCCC3)C[C@]1(C)O
InChIInChI=1S/C16H25N3O2/c1-11-9-19(10-16(11,2)21)15(20)8-7-14-12-5-3-4-6-13(12)17-18-14/h11,21H,3-10H2,1-2H3,(H,17,18)/t11-,16+/m1/s1
InChIKeyBSHMXPUMAXLEDK-BZNIZROVSA-N
XLogP1.45
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.40
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 164690025
1-[(3aS,9bS)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
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(4aS,8aS)-7-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]-1,2,3,4,5,6,8,8a-octahydro-1,7-naphthyridine-4a-carboxylic acid;dihydrochloride
CID 154918244

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one?
The IUPAC name of 1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one (CID 72930013) is 1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one.
What is the SMILES notation for 1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one?
The canonical SMILES for 1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one is C[C@@H]1CN(C(=O)CCc2n[nH]c3c2CCCC3)C[C@]1(C)O.
What is the InChIKey of 1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one?
The InChIKey is BSHMXPUMAXLEDK-BZNIZROVSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-11-9-19(10-16(11,2)21)15(20)8-7-14-12-5-3-4-6-13(12)17-18-14/h11,21H,3-10H2,1-2H3,(H,17,18)/t11-,16+/m1/s1.
What are the key properties of 1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one?
1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one has a molecular weight of 291.40 g/mol, XLogP of 1.45, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one is sourced from PubChem (CID 72930013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).