[(2R,3R)-3-ethoxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone

C16H22N4O2 — CID 97470700

IUPAC[(2R,3R)-3-ethoxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone
SMILESCCO[C@@H]1CCN(C(=O)c2ccc[nH]2)[C@@H]1Cc1cnn(C)c1
InChIInChI=1S/C16H22N4O2/c1-3-22-15-6-8-20(16(21)13-5-4-7-17-13)14(15)9-12-10-18-19(2)11-12/h4-5,7,10-11,14-15,17H,3,6,8-9H2,1-2H3/t14-,15-/m1/s1
InChIKeyGBAOXOXMSCGBDW-HUUCEWRRSA-N
MW302.38 g/mol
LogP1.61
Rot. Bonds5

About [(2R,3R)-3-ethoxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone

[(2R,3R)-3-ethoxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone (PubChem CID 97470700) has the molecular formula C16H22N4O2 and a molecular weight of 302.38 g/mol. Its IUPAC name is [(2R,3R)-3-ethoxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone.

Molecular Properties

Compound Name[(2R,3R)-3-ethoxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone
PubChem CID97470700
Molecular FormulaC16H22N4O2
Molecular Weight302.38 g/mol
Exact Mass302.17
IUPAC Name[(2R,3R)-3-ethoxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone
SMILESCCO[C@@H]1CCN(C(=O)c2ccc[nH]2)[C@@H]1Cc1cnn(C)c1
InChIInChI=1S/C16H22N4O2/c1-3-22-15-6-8-20(16(21)13-5-4-7-17-13)14(15)9-12-10-18-19(2)11-12/h4-5,7,10-11,14-15,17H,3,6,8-9H2,1-2H3/t14-,15-/m1/s1
InChIKeyGBAOXOXMSCGBDW-HUUCEWRRSA-N
XLogP1.61
TPSA63.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-(3-chlorophenyl)-1H-pyrazol-3-yl)-N-((tetrahydrofuran-2-yl)methyl)-1H-pyrrole-2-carboxamide
CID 135523955
N-[(Z)-3-oxo-3-(oxolan-2-ylmethylamino)-1-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-1-en-2-yl]benzamide
CID 5998992
4-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-N-(oxolan-2-ylmethyl)pyrrolo[1,2-b]pyridazine-2-carboxamide
CID 162656728
[4-[(1-propan-2-ylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-(1H-pyrrol-2-yl)methanone
CID 53577481
[2-(5-chloro-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 72143465
[(2S,3S)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 97392000
[(2S,3R)-3-[methyl(propan-2-yl)amino]-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 97392113
[1-methyl-3-(pyrrolidin-1-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-(1H-pyrrol-2-yl)methanone
CID 97405019
[3-[(dimethylamino)methyl]-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(1H-pyrrol-2-yl)methanone
CID 97405266
[1-methyl-3-(morpholin-4-ylmethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(1H-pyrrol-2-yl)methanone
CID 97405356
[(5aR,8aS)-7-[(1-methylpyrazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]-(1-methylpyrrol-2-yl)methanone
CID 97420293
[(2S,3R)-3-(cyclopropylmethoxy)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 97470233

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-3-ethoxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone?
The IUPAC name of [(2R,3R)-3-ethoxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone (CID 97470700) is [(2R,3R)-3-ethoxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone.
What is the SMILES notation for [(2R,3R)-3-ethoxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone?
The canonical SMILES for [(2R,3R)-3-ethoxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone is CCO[C@@H]1CCN(C(=O)c2ccc[nH]2)[C@@H]1Cc1cnn(C)c1.
What is the InChIKey of [(2R,3R)-3-ethoxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone?
The InChIKey is GBAOXOXMSCGBDW-HUUCEWRRSA-N. The full InChI is InChI=1S/C16H22N4O2/c1-3-22-15-6-8-20(16(21)13-5-4-7-17-13)14(15)9-12-10-18-19(2)11-12/h4-5,7,10-11,14-15,17H,3,6,8-9H2,1-2H3/t14-,15-/m1/s1.
What are the key properties of [(2R,3R)-3-ethoxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone?
[(2R,3R)-3-ethoxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone has a molecular weight of 302.38 g/mol, XLogP of 1.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-3-ethoxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone is sourced from PubChem (CID 97470700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).