1-[(2S,3R)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-3-(1H-pyrrol-2-yl)propan-1-one

C20H28N4O2 — CID 131689856

IUPAC1-[(2S,3R)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-3-(1H-pyrrol-2-yl)propan-1-one
SMILESCn1cc(C[C@H]2[C@H](OCC3CC3)CCN2C(=O)CCc2ccc[nH]2)cn1
InChIInChI=1S/C20H28N4O2/c1-23-13-16(12-22-23)11-18-19(26-14-15-4-5-15)8-10-24(18)20(25)7-6-17-3-2-9-21-17/h2-3,9,12-13,15,18-19,21H,4-8,10-11,14H2,1H3/t18-,19+/m0/s1
InChIKeyJDVKGDVXBXPMFY-RBUKOAKNSA-N
MW356.47 g/mol
LogP2.32
Rot. Bonds8

About 1-[(2S,3R)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-3-(1H-pyrrol-2-yl)propan-1-one

1-[(2S,3R)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-3-(1H-pyrrol-2-yl)propan-1-one (PubChem CID 131689856) has the molecular formula C20H28N4O2 and a molecular weight of 356.47 g/mol. Its IUPAC name is 1-[(2S,3R)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-3-(1H-pyrrol-2-yl)propan-1-one.

Molecular Properties

Compound Name1-[(2S,3R)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-3-(1H-pyrrol-2-yl)propan-1-one
PubChem CID131689856
Molecular FormulaC20H28N4O2
Molecular Weight356.47 g/mol
Exact Mass356.22
IUPAC Name1-[(2S,3R)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-3-(1H-pyrrol-2-yl)propan-1-one
SMILESCn1cc(C[C@H]2[C@H](OCC3CC3)CCN2C(=O)CCc2ccc[nH]2)cn1
InChIInChI=1S/C20H28N4O2/c1-23-13-16(12-22-23)11-18-19(26-14-15-4-5-15)8-10-24(18)20(25)7-6-17-3-2-9-21-17/h2-3,9,12-13,15,18-19,21H,4-8,10-11,14H2,1H3/t18-,19+/m0/s1
InChIKeyJDVKGDVXBXPMFY-RBUKOAKNSA-N
XLogP2.32
TPSA63.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2R,3S)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-2-methoxyethanone
CID 124820868
1-[(2S,3S)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-2-[methyl(propan-2-yl)amino]ethanone
CID 131689960
(E)-1-[(2S,3R)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 131690017
[(2S,3R)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone;formic acid
CID 155877059
[(2S,3S)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-pyrazin-2-ylmethanone
CID 97470767
[(2S,3R)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(2-methylfuran-3-yl)methanone
CID 97470329
4-[[(2S,3R)-2-benzyl-3-(cyclopropylmethoxy)pyrrolidin-1-yl]methyl]-1-methylpyrazole;2,2,2-trifluoroacetic acid
CID 155850176
1-[(2R,3S)-3-methoxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-2-pyridin-2-ylethanone
CID 124820733
(2S,3R)-2-benzyl-3-(cyclopropylmethoxy)-N,N-dimethylpyrrolidine-1-carboxamide
CID 97384217
3-[(2R,3R)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-6-methylpyridazine
CID 124816023
[(2S,3R)-2-benzyl-3-(cyclopropylmethoxy)pyrrolidin-1-yl]-cyclopropylmethanone
CID 155877664
[(2R,3R)-2-[(1-methylpyrazol-4-yl)methyl]-3-prop-2-enoxypyrrolidin-1-yl]-pyridin-3-ylmethanone
CID 124820889

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-3-(1H-pyrrol-2-yl)propan-1-one?
The IUPAC name of 1-[(2S,3R)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-3-(1H-pyrrol-2-yl)propan-1-one (CID 131689856) is 1-[(2S,3R)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-3-(1H-pyrrol-2-yl)propan-1-one.
What is the SMILES notation for 1-[(2S,3R)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-3-(1H-pyrrol-2-yl)propan-1-one?
The canonical SMILES for 1-[(2S,3R)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-3-(1H-pyrrol-2-yl)propan-1-one is Cn1cc(C[C@H]2[C@H](OCC3CC3)CCN2C(=O)CCc2ccc[nH]2)cn1.
What is the InChIKey of 1-[(2S,3R)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-3-(1H-pyrrol-2-yl)propan-1-one?
The InChIKey is JDVKGDVXBXPMFY-RBUKOAKNSA-N. The full InChI is InChI=1S/C20H28N4O2/c1-23-13-16(12-22-23)11-18-19(26-14-15-4-5-15)8-10-24(18)20(25)7-6-17-3-2-9-21-17/h2-3,9,12-13,15,18-19,21H,4-8,10-11,14H2,1H3/t18-,19+/m0/s1.
What are the key properties of 1-[(2S,3R)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-3-(1H-pyrrol-2-yl)propan-1-one?
1-[(2S,3R)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-3-(1H-pyrrol-2-yl)propan-1-one has a molecular weight of 356.47 g/mol, XLogP of 2.32, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-3-(1H-pyrrol-2-yl)propan-1-one is sourced from PubChem (CID 131689856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).