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

C17H25N5O — CID 97391917

IUPAC1-methyl-2-[[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-3-prop-2-enoxypyrrolidin-1-yl]methyl]imidazole
SMILESC=CCO[C@@H]1CCN(Cc2nccn2C)[C@H]1Cc1cnn(C)c1
InChIInChI=1S/C17H25N5O/c1-4-9-23-16-5-7-22(13-17-18-6-8-20(17)2)15(16)10-14-11-19-21(3)12-14/h4,6,8,11-12,15-16H,1,5,7,9-10,13H2,2-3H3/t15-,16+/m0/s1
InChIKeyOKYOSSOQRJWTSI-JKSUJKDBSA-N
MW315.42 g/mol
LogP1.54
Rot. Bonds7

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

1-methyl-2-[[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-3-prop-2-enoxypyrrolidin-1-yl]methyl]imidazole (PubChem CID 97391917) has the molecular formula C17H25N5O and a molecular weight of 315.42 g/mol. Its IUPAC name is 1-methyl-2-[[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-3-prop-2-enoxypyrrolidin-1-yl]methyl]imidazole.

Molecular Properties

Compound Name1-methyl-2-[[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-3-prop-2-enoxypyrrolidin-1-yl]methyl]imidazole
PubChem CID97391917
Molecular FormulaC17H25N5O
Molecular Weight315.42 g/mol
Exact Mass315.21
IUPAC Name1-methyl-2-[[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-3-prop-2-enoxypyrrolidin-1-yl]methyl]imidazole
SMILESC=CCO[C@@H]1CCN(Cc2nccn2C)[C@H]1Cc1cnn(C)c1
InChIInChI=1S/C17H25N5O/c1-4-9-23-16-5-7-22(13-17-18-6-8-20(17)2)15(16)10-14-11-19-21(3)12-14/h4,6,8,11-12,15-16H,1,5,7,9-10,13H2,2-3H3/t15-,16+/m0/s1
InChIKeyOKYOSSOQRJWTSI-JKSUJKDBSA-N
XLogP1.54
TPSA48.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S)-2-(1-methylpyrazol-4-yl)-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]oxan-3-amine
CID 128968523
(2R,3S)-2-(1-ethylpyrazol-4-yl)-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]oxan-3-amine
CID 128996029
2-[[(2S,3R)-3-methoxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]-1-methylimidazole;2,2,2-trifluoroacetic acid
CID 155826688
2-[[(2S,3R)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]-1-methylimidazole;2,2,2-trifluoroacetic acid
CID 155831212
(2S,3S)-1-[(1-methylimidazol-2-yl)methyl]-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-ol;2,2,2-trifluoroacetic acid
CID 155831576
2-[[(2S,3S)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]-1-methylimidazole;2,2,2-trifluoroacetic acid
CID 155832857
2-[[(2S,3S)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]-1-methylimidazole;2,2,2-trifluoroacetic acid
CID 155844855
N-[(1-ethylimidazol-2-yl)methyl]-1-[2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methanamine
CID 71929069
2-[(2S,3R)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]pyrimidine
CID 97470287
4-[4-(Imidazol-1-ylmethyl)oxan-2-yl]-1-methylpyrazole
CID 67610164
N-[(1-ethylimidazol-2-yl)methyl]-1-[(2S,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methanamine
CID 96510893
N-[(1-ethylimidazol-2-yl)methyl]-1-[(2S,3R)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methanamine
CID 96510895

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-3-prop-2-enoxypyrrolidin-1-yl]methyl]imidazole?
The IUPAC name of 1-methyl-2-[[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-3-prop-2-enoxypyrrolidin-1-yl]methyl]imidazole (CID 97391917) is 1-methyl-2-[[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-3-prop-2-enoxypyrrolidin-1-yl]methyl]imidazole.
What is the SMILES notation for 1-methyl-2-[[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-3-prop-2-enoxypyrrolidin-1-yl]methyl]imidazole?
The canonical SMILES for 1-methyl-2-[[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-3-prop-2-enoxypyrrolidin-1-yl]methyl]imidazole is C=CCO[C@@H]1CCN(Cc2nccn2C)[C@H]1Cc1cnn(C)c1.
What is the InChIKey of 1-methyl-2-[[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-3-prop-2-enoxypyrrolidin-1-yl]methyl]imidazole?
The InChIKey is OKYOSSOQRJWTSI-JKSUJKDBSA-N. The full InChI is InChI=1S/C17H25N5O/c1-4-9-23-16-5-7-22(13-17-18-6-8-20(17)2)15(16)10-14-11-19-21(3)12-14/h4,6,8,11-12,15-16H,1,5,7,9-10,13H2,2-3H3/t15-,16+/m0/s1.
What are the key properties of 1-methyl-2-[[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-3-prop-2-enoxypyrrolidin-1-yl]methyl]imidazole?
1-methyl-2-[[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-3-prop-2-enoxypyrrolidin-1-yl]methyl]imidazole has a molecular weight of 315.42 g/mol, XLogP of 1.54, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-3-prop-2-enoxypyrrolidin-1-yl]methyl]imidazole is sourced from PubChem (CID 97391917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).