[(3R)-3-aminopyrrolidin-1-yl]-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methanone

C17H22N4O — CID 119409665

IUPAC[(3R)-3-aminopyrrolidin-1-yl]-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methanone
SMILESCc1cc(C)n(Cc2ccc(C(=O)N3CC[C@@H](N)C3)cc2)n1
InChIInChI=1S/C17H22N4O/c1-12-9-13(2)21(19-12)10-14-3-5-15(6-4-14)17(22)20-8-7-16(18)11-20/h3-6,9,16H,7-8,10-11,18H2,1-2H3/t16-/m1/s1
InChIKeyOLEBPBLRBWEQNH-MRXNPFEDSA-N
MW298.39 g/mol
LogP1.72
Rot. Bonds3

About [(3R)-3-aminopyrrolidin-1-yl]-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methanone

[(3R)-3-aminopyrrolidin-1-yl]-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methanone (PubChem CID 119409665) has the molecular formula C17H22N4O and a molecular weight of 298.39 g/mol. Its IUPAC name is [(3R)-3-aminopyrrolidin-1-yl]-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methanone.

Molecular Properties

Compound Name[(3R)-3-aminopyrrolidin-1-yl]-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methanone
PubChem CID119409665
Molecular FormulaC17H22N4O
Molecular Weight298.39 g/mol
Exact Mass298.18
IUPAC Name[(3R)-3-aminopyrrolidin-1-yl]-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methanone
SMILESCc1cc(C)n(Cc2ccc(C(=O)N3CC[C@@H](N)C3)cc2)n1
InChIInChI=1S/C17H22N4O/c1-12-9-13(2)21(19-12)10-14-3-5-15(6-4-14)17(22)20-8-7-16(18)11-20/h3-6,9,16H,7-8,10-11,18H2,1-2H3/t16-/m1/s1
InChIKeyOLEBPBLRBWEQNH-MRXNPFEDSA-N
XLogP1.72
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R)-3-aminopyrrolidin-1-yl]-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methanone
CID 119410639
[(3R)-3-aminopyrrolidin-1-yl]-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methanone;hydrochloride
CID 119410638
[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119538843
1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]piperidine-4-carboxamide
CID 48981094
(4-benzylpiperidin-1-yl)-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methanone
CID 99289952
[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-piperidin-1-ylmethanone
CID 49013956
(4-aminopiperidin-1-yl)-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methanone;hydrochloride
CID 119374195
[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-piperazin-1-ylmethanone
CID 119400480
2-[1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]pyrrolidin-3-yl]acetamide
CID 131961725
[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 111105286
N-(4-aminocyclohexyl)-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide
CID 119474893
[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methanone
CID 98470572

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-aminopyrrolidin-1-yl]-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methanone?
The IUPAC name of [(3R)-3-aminopyrrolidin-1-yl]-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methanone (CID 119409665) is [(3R)-3-aminopyrrolidin-1-yl]-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methanone.
What is the SMILES notation for [(3R)-3-aminopyrrolidin-1-yl]-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methanone?
The canonical SMILES for [(3R)-3-aminopyrrolidin-1-yl]-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methanone is Cc1cc(C)n(Cc2ccc(C(=O)N3CC[C@@H](N)C3)cc2)n1.
What is the InChIKey of [(3R)-3-aminopyrrolidin-1-yl]-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methanone?
The InChIKey is OLEBPBLRBWEQNH-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H22N4O/c1-12-9-13(2)21(19-12)10-14-3-5-15(6-4-14)17(22)20-8-7-16(18)11-20/h3-6,9,16H,7-8,10-11,18H2,1-2H3/t16-/m1/s1.
What are the key properties of [(3R)-3-aminopyrrolidin-1-yl]-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methanone?
[(3R)-3-aminopyrrolidin-1-yl]-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methanone has a molecular weight of 298.39 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-aminopyrrolidin-1-yl]-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methanone is sourced from PubChem (CID 119409665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).