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

C18H23N5O — CID 100669633

IUPAC[(3S,4R)-1-[(1-methylbenzimidazol-2-yl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanol
SMILESCn1cc([C@@H]2CN(Cc3nc4ccccc4n3C)C[C@H]2CO)cn1
InChIInChI=1S/C18H23N5O/c1-21-8-13(7-19-21)15-10-23(9-14(15)12-24)11-18-20-16-5-3-4-6-17(16)22(18)2/h3-8,14-15,24H,9-12H2,1-2H3/t14-,15-/m0/s1
InChIKeyBACKPRKPJPKBGS-GJZGRUSLSA-N
MW325.42 g/mol
LogP1.51
Rot. Bonds4

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

[(3S,4R)-1-[(1-methylbenzimidazol-2-yl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanol (PubChem CID 100669633) has the molecular formula C18H23N5O and a molecular weight of 325.42 g/mol. Its IUPAC name is [(3S,4R)-1-[(1-methylbenzimidazol-2-yl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[(3S,4R)-1-[(1-methylbenzimidazol-2-yl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanol
PubChem CID100669633
Molecular FormulaC18H23N5O
Molecular Weight325.42 g/mol
Exact Mass325.19
IUPAC Name[(3S,4R)-1-[(1-methylbenzimidazol-2-yl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanol
SMILESCn1cc([C@@H]2CN(Cc3nc4ccccc4n3C)C[C@H]2CO)cn1
InChIInChI=1S/C18H23N5O/c1-21-8-13(7-19-21)15-10-23(9-14(15)12-24)11-18-20-16-5-3-4-6-17(16)22(18)2/h3-8,14-15,24H,9-12H2,1-2H3/t14-,15-/m0/s1
InChIKeyBACKPRKPJPKBGS-GJZGRUSLSA-N
XLogP1.51
TPSA59.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(3S,4R)-1-[[4-(hydroxymethyl)phenyl]methyl]-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanol
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[(3S,4R)-4-(1-methylpyrazol-4-yl)-1-quinoxalin-2-ylpyrrolidin-3-yl]methanol
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[(3S,4R)-4-(1-methylpyrazol-4-yl)-1-[(E)-4-phenylbut-3-enyl]pyrrolidin-3-yl]methanol
CID 139019953
[(3S,4R)-1-(2,3-dimethylquinolin-4-yl)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanol
CID 120581462
[(3S,4R)-4-(1-methylpyrazol-4-yl)-1-(piperidin-4-ylmethyl)pyrrolidin-3-yl]methanol;hydrochloride
CID 120857534
[(3S,4R)-4-(1-methylpyrazol-4-yl)-1-[(5-pyridin-3-yl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl]methanol
CID 131956608
[(3S,4R)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanol
CID 129001695
N'-methyl-N-[(1-methylbenzimidazol-2-yl)methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111742617
1-methyl-2-(1,4,7-triazonan-1-ylmethyl)benzimidazole
CID 70105474
1-methyl-2-[(4-methylpiperidin-1-yl)methyl]benzimidazole
CID 6491167
[(1S,2R)-2-(1-methylpyrazol-4-yl)cyclopropyl]methanol
CID 95004042
N,N-dibenzyl-1-[3-[(1-methylbenzimidazol-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methanamine
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Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-1-[(1-methylbenzimidazol-2-yl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanol?
The IUPAC name of [(3S,4R)-1-[(1-methylbenzimidazol-2-yl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanol (CID 100669633) is [(3S,4R)-1-[(1-methylbenzimidazol-2-yl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanol.
What is the SMILES notation for [(3S,4R)-1-[(1-methylbenzimidazol-2-yl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanol?
The canonical SMILES for [(3S,4R)-1-[(1-methylbenzimidazol-2-yl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanol is Cn1cc([C@@H]2CN(Cc3nc4ccccc4n3C)C[C@H]2CO)cn1.
What is the InChIKey of [(3S,4R)-1-[(1-methylbenzimidazol-2-yl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanol?
The InChIKey is BACKPRKPJPKBGS-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H23N5O/c1-21-8-13(7-19-21)15-10-23(9-14(15)12-24)11-18-20-16-5-3-4-6-17(16)22(18)2/h3-8,14-15,24H,9-12H2,1-2H3/t14-,15-/m0/s1.
What are the key properties of [(3S,4R)-1-[(1-methylbenzimidazol-2-yl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanol?
[(3S,4R)-1-[(1-methylbenzimidazol-2-yl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanol has a molecular weight of 325.42 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-1-[(1-methylbenzimidazol-2-yl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanol is sourced from PubChem (CID 100669633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).