[(2R,3R)-2-[(1-methylpyrazol-4-yl)methyl]-3-prop-2-enoxypyrrolidin-1-yl]-pyridin-3-ylmethanone

C18H22N4O2 — CID 124820889

IUPAC[(2R,3R)-2-[(1-methylpyrazol-4-yl)methyl]-3-prop-2-enoxypyrrolidin-1-yl]-pyridin-3-ylmethanone
SMILESC=CCO[C@@H]1CCN(C(=O)c2cccnc2)[C@@H]1Cc1cnn(C)c1
InChIInChI=1S/C18H22N4O2/c1-3-9-24-17-6-8-22(18(23)15-5-4-7-19-12-15)16(17)10-14-11-20-21(2)13-14/h3-5,7,11-13,16-17H,1,6,8-10H2,2H3/t16-,17-/m1/s1
InChIKeyVIJAWTNWHNVUON-IAGOWNOFSA-N
MW326.40 g/mol
LogP1.84
Rot. Bonds6

About [(2R,3R)-2-[(1-methylpyrazol-4-yl)methyl]-3-prop-2-enoxypyrrolidin-1-yl]-pyridin-3-ylmethanone

[(2R,3R)-2-[(1-methylpyrazol-4-yl)methyl]-3-prop-2-enoxypyrrolidin-1-yl]-pyridin-3-ylmethanone (PubChem CID 124820889) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is [(2R,3R)-2-[(1-methylpyrazol-4-yl)methyl]-3-prop-2-enoxypyrrolidin-1-yl]-pyridin-3-ylmethanone.

Molecular Properties

Compound Name[(2R,3R)-2-[(1-methylpyrazol-4-yl)methyl]-3-prop-2-enoxypyrrolidin-1-yl]-pyridin-3-ylmethanone
PubChem CID124820889
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name[(2R,3R)-2-[(1-methylpyrazol-4-yl)methyl]-3-prop-2-enoxypyrrolidin-1-yl]-pyridin-3-ylmethanone
SMILESC=CCO[C@@H]1CCN(C(=O)c2cccnc2)[C@@H]1Cc1cnn(C)c1
InChIInChI=1S/C18H22N4O2/c1-3-9-24-17-6-8-22(18(23)15-5-4-7-19-12-15)16(17)10-14-11-20-21(2)13-14/h3-5,7,11-13,16-17H,1,6,8-10H2,2H3/t16-,17-/m1/s1
InChIKeyVIJAWTNWHNVUON-IAGOWNOFSA-N
XLogP1.84
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R)-2-[(1-methylpyrazol-4-yl)methyl]-3-prop-2-enoxypyrrolidin-1-yl]-(5-methyl-3-pyridinyl)methanone
CID 124822095
(6-methyl-3-pyridinyl)-[(2S,3R)-3-prop-2-enoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]methanone
CID 97391894
[(2R,3S)-3-methoxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-pyridazin-4-ylmethanone
CID 124820367
[(2S,3R)-3-methoxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-pyridazin-4-ylmethanone
CID 97470266
[(2R,3R)-3-methoxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-pyridin-3-ylmethanone
CID 124790437
[(2R,3R)-3-(cyclopropylmethoxy)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-pyridin-3-ylmethanone
CID 124793722
[(2S,3R)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone;formic acid
CID 155877059
(2,5-dimethylfuran-3-yl)-[(2R,3R)-3-prop-2-enoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]methanone
CID 124809911
[(2S,3S)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-pyrazin-2-ylmethanone
CID 97470767
(2S,3S)-3-methoxy-2-[(1-methylpyrazol-4-yl)methyl]-N-(pyridin-3-ylmethyl)pyrrolidine-1-carboxamide
CID 97470675
[(2S,3S)-3-methoxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-thiophen-3-ylmethanone
CID 97470666
[(2S,3R)-2-benzyl-3-prop-2-enoxypyrrolidin-1-yl]-(1H-pyrrol-3-yl)methanone
CID 131683149

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-2-[(1-methylpyrazol-4-yl)methyl]-3-prop-2-enoxypyrrolidin-1-yl]-pyridin-3-ylmethanone?
The IUPAC name of [(2R,3R)-2-[(1-methylpyrazol-4-yl)methyl]-3-prop-2-enoxypyrrolidin-1-yl]-pyridin-3-ylmethanone (CID 124820889) is [(2R,3R)-2-[(1-methylpyrazol-4-yl)methyl]-3-prop-2-enoxypyrrolidin-1-yl]-pyridin-3-ylmethanone.
What is the SMILES notation for [(2R,3R)-2-[(1-methylpyrazol-4-yl)methyl]-3-prop-2-enoxypyrrolidin-1-yl]-pyridin-3-ylmethanone?
The canonical SMILES for [(2R,3R)-2-[(1-methylpyrazol-4-yl)methyl]-3-prop-2-enoxypyrrolidin-1-yl]-pyridin-3-ylmethanone is C=CCO[C@@H]1CCN(C(=O)c2cccnc2)[C@@H]1Cc1cnn(C)c1.
What is the InChIKey of [(2R,3R)-2-[(1-methylpyrazol-4-yl)methyl]-3-prop-2-enoxypyrrolidin-1-yl]-pyridin-3-ylmethanone?
The InChIKey is VIJAWTNWHNVUON-IAGOWNOFSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-3-9-24-17-6-8-22(18(23)15-5-4-7-19-12-15)16(17)10-14-11-20-21(2)13-14/h3-5,7,11-13,16-17H,1,6,8-10H2,2H3/t16-,17-/m1/s1.
What are the key properties of [(2R,3R)-2-[(1-methylpyrazol-4-yl)methyl]-3-prop-2-enoxypyrrolidin-1-yl]-pyridin-3-ylmethanone?
[(2R,3R)-2-[(1-methylpyrazol-4-yl)methyl]-3-prop-2-enoxypyrrolidin-1-yl]-pyridin-3-ylmethanone has a molecular weight of 326.40 g/mol, XLogP of 1.84, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-2-[(1-methylpyrazol-4-yl)methyl]-3-prop-2-enoxypyrrolidin-1-yl]-pyridin-3-ylmethanone is sourced from PubChem (CID 124820889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).