[(2S,3S)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-pyrazin-2-ylmethanone

C18H23N5O2 — CID 97470767

IUPAC[(2S,3S)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-pyrazin-2-ylmethanone
SMILESCn1cc(C[C@H]2[C@@H](OCC3CC3)CCN2C(=O)c2cnccn2)cn1
InChIInChI=1S/C18H23N5O2/c1-22-11-14(9-21-22)8-16-17(25-12-13-2-3-13)4-7-23(16)18(24)15-10-19-5-6-20-15/h5-6,9-11,13,16-17H,2-4,7-8,12H2,1H3/t16-,17-/m0/s1
InChIKeyMCKRIBHBAOETED-IRXDYDNUSA-N
MW341.42 g/mol
LogP1.46
Rot. Bonds6

About [(2S,3S)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-pyrazin-2-ylmethanone

[(2S,3S)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-pyrazin-2-ylmethanone (PubChem CID 97470767) has the molecular formula C18H23N5O2 and a molecular weight of 341.42 g/mol. Its IUPAC name is [(2S,3S)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-pyrazin-2-ylmethanone.

Molecular Properties

Compound Name[(2S,3S)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-pyrazin-2-ylmethanone
PubChem CID97470767
Molecular FormulaC18H23N5O2
Molecular Weight341.42 g/mol
Exact Mass341.19
IUPAC Name[(2S,3S)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-pyrazin-2-ylmethanone
SMILESCn1cc(C[C@H]2[C@@H](OCC3CC3)CCN2C(=O)c2cnccn2)cn1
InChIInChI=1S/C18H23N5O2/c1-22-11-14(9-21-22)8-16-17(25-12-13-2-3-13)4-7-23(16)18(24)15-10-19-5-6-20-15/h5-6,9-11,13,16-17H,2-4,7-8,12H2,1H3/t16-,17-/m0/s1
InChIKeyMCKRIBHBAOETED-IRXDYDNUSA-N
XLogP1.46
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R,3R)-3-(cyclopropylmethoxy)-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-pyrazin-2-ylmethanone
CID 124794862
1-[(2R,3S)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-2-methoxyethanone
CID 124820868
[(2S,3R)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone;formic acid
CID 155877059
[(2S,3R)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(2-methylfuran-3-yl)methanone
CID 97470329
[(2R,3R)-3-[methyl(propan-2-yl)amino]-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-pyrazin-2-ylmethanone
CID 134690016
1-[(2S,3S)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-2-[methyl(propan-2-yl)amino]ethanone
CID 131689960
1-[(2S,3R)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-3-(1H-pyrrol-2-yl)propan-1-one
CID 131689856
[(2S,3S)-3-methoxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
CID 131690005
[(2R,3R)-2-[(1-methylpyrazol-4-yl)methyl]-3-prop-2-enoxypyrrolidin-1-yl]-pyridin-3-ylmethanone
CID 124820889
(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
[(2R,3R)-3-(cyclopropylmethoxy)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-pyridin-3-ylmethanone
CID 124793722
[(2S,3R)-3-methoxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-pyridazin-4-ylmethanone
CID 97470266

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-pyrazin-2-ylmethanone?
The IUPAC name of [(2S,3S)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-pyrazin-2-ylmethanone (CID 97470767) is [(2S,3S)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-pyrazin-2-ylmethanone.
What is the SMILES notation for [(2S,3S)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-pyrazin-2-ylmethanone?
The canonical SMILES for [(2S,3S)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-pyrazin-2-ylmethanone is Cn1cc(C[C@H]2[C@@H](OCC3CC3)CCN2C(=O)c2cnccn2)cn1.
What is the InChIKey of [(2S,3S)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-pyrazin-2-ylmethanone?
The InChIKey is MCKRIBHBAOETED-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H23N5O2/c1-22-11-14(9-21-22)8-16-17(25-12-13-2-3-13)4-7-23(16)18(24)15-10-19-5-6-20-15/h5-6,9-11,13,16-17H,2-4,7-8,12H2,1H3/t16-,17-/m0/s1.
What are the key properties of [(2S,3S)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-pyrazin-2-ylmethanone?
[(2S,3S)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-pyrazin-2-ylmethanone has a molecular weight of 341.42 g/mol, XLogP of 1.46, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-pyrazin-2-ylmethanone is sourced from PubChem (CID 97470767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).