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

C18H27N5O — CID 97470318

IUPAC2-[[(2S,3R)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]-1-methylimidazole
SMILESCn1cc(C[C@H]2[C@H](OCC3CC3)CCN2Cc2nccn2C)cn1
InChIInChI=1S/C18H27N5O/c1-21-8-6-19-18(21)12-23-7-5-17(24-13-14-3-4-14)16(23)9-15-10-20-22(2)11-15/h6,8,10-11,14,16-17H,3-5,7,9,12-13H2,1-2H3/t16-,17+/m0/s1
InChIKeyNTHMIQSAEITPNM-DLBZAZTESA-N
MW329.45 g/mol
LogP1.77
Rot. Bonds7

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

2-[[(2S,3R)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]-1-methylimidazole (PubChem CID 97470318) has the molecular formula C18H27N5O and a molecular weight of 329.45 g/mol. Its IUPAC name is 2-[[(2S,3R)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]-1-methylimidazole.

Molecular Properties

Compound Name2-[[(2S,3R)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]-1-methylimidazole
PubChem CID97470318
Molecular FormulaC18H27N5O
Molecular Weight329.45 g/mol
Exact Mass329.22
IUPAC Name2-[[(2S,3R)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]-1-methylimidazole
SMILESCn1cc(C[C@H]2[C@H](OCC3CC3)CCN2Cc2nccn2C)cn1
InChIInChI=1S/C18H27N5O/c1-21-8-6-19-18(21)12-23-7-5-17(24-13-14-3-4-14)16(23)9-15-10-20-22(2)11-15/h6,8,10-11,14,16-17H,3-5,7,9,12-13H2,1-2H3/t16-,17+/m0/s1
InChIKeyNTHMIQSAEITPNM-DLBZAZTESA-N
XLogP1.77
TPSA48.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.45
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,3R)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]-1-methylimidazole?
The IUPAC name of 2-[[(2S,3R)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]-1-methylimidazole (CID 97470318) is 2-[[(2S,3R)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]-1-methylimidazole.
What is the SMILES notation for 2-[[(2S,3R)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]-1-methylimidazole?
The canonical SMILES for 2-[[(2S,3R)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]-1-methylimidazole is Cn1cc(C[C@H]2[C@H](OCC3CC3)CCN2Cc2nccn2C)cn1.
What is the InChIKey of 2-[[(2S,3R)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]-1-methylimidazole?
The InChIKey is NTHMIQSAEITPNM-DLBZAZTESA-N. The full InChI is InChI=1S/C18H27N5O/c1-21-8-6-19-18(21)12-23-7-5-17(24-13-14-3-4-14)16(23)9-15-10-20-22(2)11-15/h6,8,10-11,14,16-17H,3-5,7,9,12-13H2,1-2H3/t16-,17+/m0/s1.
What are the key properties of 2-[[(2S,3R)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]-1-methylimidazole?
2-[[(2S,3R)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]-1-methylimidazole has a molecular weight of 329.45 g/mol, XLogP of 1.77, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,3R)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]-1-methylimidazole is sourced from PubChem (CID 97470318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).