1-[[(3S,5S)-5-methylpyrrolidin-3-yl]methyl]-5-[1-(oxan-2-yl)pyrazol-4-yl]benzimidazole

C21H27N5O — CID 118674379

IUPAC1-[[(3S,5S)-5-methylpyrrolidin-3-yl]methyl]-5-[1-(oxan-2-yl)pyrazol-4-yl]benzimidazole
SMILESC[C@H]1C[C@H](Cn2cnc3cc(-c4cnn(C5CCCCO5)c4)ccc32)CN1
InChIInChI=1S/C21H27N5O/c1-15-8-16(10-22-15)12-25-14-23-19-9-17(5-6-20(19)25)18-11-24-26(13-18)21-4-2-3-7-27-21/h5-6,9,11,13-16,21-22H,2-4,7-8,10,12H2,1H3/t15-,16-,21?/m0/s1
InChIKeyQCKXJIMRBXNIGU-MBFMUOJQSA-N
MW365.48 g/mol
LogP3.60
Rot. Bonds4

About 1-[[(3S,5S)-5-methylpyrrolidin-3-yl]methyl]-5-[1-(oxan-2-yl)pyrazol-4-yl]benzimidazole

1-[[(3S,5S)-5-methylpyrrolidin-3-yl]methyl]-5-[1-(oxan-2-yl)pyrazol-4-yl]benzimidazole (PubChem CID 118674379) has the molecular formula C21H27N5O and a molecular weight of 365.48 g/mol. Its IUPAC name is 1-[[(3S,5S)-5-methylpyrrolidin-3-yl]methyl]-5-[1-(oxan-2-yl)pyrazol-4-yl]benzimidazole.

Molecular Properties

Compound Name1-[[(3S,5S)-5-methylpyrrolidin-3-yl]methyl]-5-[1-(oxan-2-yl)pyrazol-4-yl]benzimidazole
PubChem CID118674379
Molecular FormulaC21H27N5O
Molecular Weight365.48 g/mol
Exact Mass365.22
IUPAC Name1-[[(3S,5S)-5-methylpyrrolidin-3-yl]methyl]-5-[1-(oxan-2-yl)pyrazol-4-yl]benzimidazole
SMILESC[C@H]1C[C@H](Cn2cnc3cc(-c4cnn(C5CCCCO5)c4)ccc32)CN1
InChIInChI=1S/C21H27N5O/c1-15-8-16(10-22-15)12-25-14-23-19-9-17(5-6-20(19)25)18-11-24-26(13-18)21-4-2-3-7-27-21/h5-6,9,11,13-16,21-22H,2-4,7-8,10,12H2,1H3/t15-,16-,21?/m0/s1
InChIKeyQCKXJIMRBXNIGU-MBFMUOJQSA-N
XLogP3.60
TPSA56.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[[(3S,5R)-5-methylpyrrolidin-3-yl]methyl]-5-[1-(oxan-2-yl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine
CID 118676759
1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-5-[1-(oxan-2-yl)pyrazol-4-yl]benzimidazole
CID 118674361
4-[1-(oxan-2-yl)pyrazol-4-yl]phthalaldehyde
CID 162696460
5-[1-(oxan-2-yl)pyrazol-4-yl]-1-(piperidin-4-ylmethyl)pyrrolo[3,2-b]pyridine
CID 118676597
5-bromo-1-(cyclobutylmethyl)-3-[1-(oxan-2-yl)pyrazol-4-yl]pyrrolo[2,3-c]pyridine
CID 171037256
2-fluoro-4-[1-(oxan-2-yl)pyrazol-4-yl]benzaldehyde
CID 176914480
5-bromo-1-(cyclopropylmethyl)-3-[1-(oxan-2-yl)pyrazol-4-yl]pyrrolo[2,3-c]pyridine
CID 171037251
5-[1-(oxan-2-yl)pyrazol-4-yl]-1-[[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]methyl]indole
CID 118678040
5-[1-(oxan-2-yl)pyrazol-4-yl]pyridin-2-amine
CID 171770243
N-fluoro-2-methoxy-4-[1-(oxan-2-yl)pyrazol-4-yl]aniline
CID 156756104
3-[4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]cyclobutan-1-amine
CID 167978748
N,N-dimethyl-5-[1-[(2S)-oxan-2-yl]pyrazol-4-yl]pyridin-2-amine
CID 126430312

Frequently Asked Questions

What is the IUPAC name of 1-[[(3S,5S)-5-methylpyrrolidin-3-yl]methyl]-5-[1-(oxan-2-yl)pyrazol-4-yl]benzimidazole?
The IUPAC name of 1-[[(3S,5S)-5-methylpyrrolidin-3-yl]methyl]-5-[1-(oxan-2-yl)pyrazol-4-yl]benzimidazole (CID 118674379) is 1-[[(3S,5S)-5-methylpyrrolidin-3-yl]methyl]-5-[1-(oxan-2-yl)pyrazol-4-yl]benzimidazole.
What is the SMILES notation for 1-[[(3S,5S)-5-methylpyrrolidin-3-yl]methyl]-5-[1-(oxan-2-yl)pyrazol-4-yl]benzimidazole?
The canonical SMILES for 1-[[(3S,5S)-5-methylpyrrolidin-3-yl]methyl]-5-[1-(oxan-2-yl)pyrazol-4-yl]benzimidazole is C[C@H]1C[C@H](Cn2cnc3cc(-c4cnn(C5CCCCO5)c4)ccc32)CN1.
What is the InChIKey of 1-[[(3S,5S)-5-methylpyrrolidin-3-yl]methyl]-5-[1-(oxan-2-yl)pyrazol-4-yl]benzimidazole?
The InChIKey is QCKXJIMRBXNIGU-MBFMUOJQSA-N. The full InChI is InChI=1S/C21H27N5O/c1-15-8-16(10-22-15)12-25-14-23-19-9-17(5-6-20(19)25)18-11-24-26(13-18)21-4-2-3-7-27-21/h5-6,9,11,13-16,21-22H,2-4,7-8,10,12H2,1H3/t15-,16-,21?/m0/s1.
What are the key properties of 1-[[(3S,5S)-5-methylpyrrolidin-3-yl]methyl]-5-[1-(oxan-2-yl)pyrazol-4-yl]benzimidazole?
1-[[(3S,5S)-5-methylpyrrolidin-3-yl]methyl]-5-[1-(oxan-2-yl)pyrazol-4-yl]benzimidazole has a molecular weight of 365.48 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S,5S)-5-methylpyrrolidin-3-yl]methyl]-5-[1-(oxan-2-yl)pyrazol-4-yl]benzimidazole is sourced from PubChem (CID 118674379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).