[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[5-(benzimidazol-1-ylmethyl)-1H-pyrazol-3-yl]methanone

C18H19N5O — CID 45190716

IUPAC[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[5-(benzimidazol-1-ylmethyl)-1H-pyrazol-3-yl]methanone
SMILESO=C(c1cc(Cn2cnc3ccccc32)[nH]n1)N1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C18H19N5O/c24-18(23-9-12-5-6-14(23)7-12)16-8-13(20-21-16)10-22-11-19-15-3-1-2-4-17(15)22/h1-4,8,11-12,14H,5-7,9-10H2,(H,20,21)/t12-,14-/m0/s1
InChIKeyDTLUGSLCSSKIBO-JSGCOSHPSA-N
MW321.38 g/mol
LogP2.43
Rot. Bonds3

About [(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[5-(benzimidazol-1-ylmethyl)-1H-pyrazol-3-yl]methanone

[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[5-(benzimidazol-1-ylmethyl)-1H-pyrazol-3-yl]methanone (PubChem CID 45190716) has the molecular formula C18H19N5O and a molecular weight of 321.38 g/mol. Its IUPAC name is [(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[5-(benzimidazol-1-ylmethyl)-1H-pyrazol-3-yl]methanone.

Molecular Properties

Compound Name[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[5-(benzimidazol-1-ylmethyl)-1H-pyrazol-3-yl]methanone
PubChem CID45190716
Molecular FormulaC18H19N5O
Molecular Weight321.38 g/mol
Exact Mass321.16
IUPAC Name[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[5-(benzimidazol-1-ylmethyl)-1H-pyrazol-3-yl]methanone
SMILESO=C(c1cc(Cn2cnc3ccccc32)[nH]n1)N1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C18H19N5O/c24-18(23-9-12-5-6-14(23)7-12)16-8-13(20-21-16)10-22-11-19-15-3-1-2-4-17(15)22/h1-4,8,11-12,14H,5-7,9-10H2,(H,20,21)/t12-,14-/m0/s1
InChIKeyDTLUGSLCSSKIBO-JSGCOSHPSA-N
XLogP2.43
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-[5-(benzimidazol-1-ylmethyl)-1H-pyrazole-3-carbonyl]-2-methyl-1,4-diazepan-5-one
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1-[5-(benzimidazol-1-ylmethyl)-1H-pyrazole-3-carbonyl]-2-methyl-1,4-diazepan-5-one
CID 56744746
5-(benzimidazol-1-ylmethyl)-N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-N-methyl-1H-pyrazole-3-carboxamide
CID 56758151
5-(benzimidazol-1-ylmethyl)-N-cyclopropyl-N-(thiophen-3-ylmethyl)-1H-pyrazole-3-carboxamide
CID 56739050
5-(benzimidazol-1-ylmethyl)-N-(cyclopropylmethyl)-N-propyl-1H-pyrazole-3-carboxamide
CID 56754049
5-(benzimidazol-1-ylmethyl)-N-ethyl-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]-1H-pyrazole-3-carboxamide
CID 95221587
5-(benzimidazol-1-ylmethyl)-N-methyl-N-[[(2R)-oxan-2-yl]methyl]-1H-pyrazole-3-carboxamide
CID 42197287
5-(benzimidazol-1-ylmethyl)-N-methyl-N-[[(3R)-1-propan-2-ylpyrrolidin-3-yl]methyl]-1H-pyrazole-3-carboxamide
CID 26406476
[5-(benzimidazol-1-ylmethyl)-1H-pyrazol-3-yl]-(4-methoxy-4-prop-2-enylpiperidin-1-yl)methanone
CID 56747334
5-(benzimidazol-1-ylmethyl)-N-(5-oxo-1-propylpyrrolidin-3-yl)-1H-pyrazole-3-carboxamide
CID 56745517
5-(benzimidazol-1-ylmethyl)-N-[(1R)-1-thiophen-2-ylethyl]-1H-pyrazole-3-carboxamide
CID 42520590
5-(benzimidazol-1-ylmethyl)-N-[(2S)-2-pyrrolidin-1-ylpropyl]-1H-pyrazole-3-carboxamide
CID 95201785

Frequently Asked Questions

What is the IUPAC name of [(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[5-(benzimidazol-1-ylmethyl)-1H-pyrazol-3-yl]methanone?
The IUPAC name of [(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[5-(benzimidazol-1-ylmethyl)-1H-pyrazol-3-yl]methanone (CID 45190716) is [(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[5-(benzimidazol-1-ylmethyl)-1H-pyrazol-3-yl]methanone.
What is the SMILES notation for [(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[5-(benzimidazol-1-ylmethyl)-1H-pyrazol-3-yl]methanone?
The canonical SMILES for [(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[5-(benzimidazol-1-ylmethyl)-1H-pyrazol-3-yl]methanone is O=C(c1cc(Cn2cnc3ccccc32)[nH]n1)N1C[C@H]2CC[C@H]1C2.
What is the InChIKey of [(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[5-(benzimidazol-1-ylmethyl)-1H-pyrazol-3-yl]methanone?
The InChIKey is DTLUGSLCSSKIBO-JSGCOSHPSA-N. The full InChI is InChI=1S/C18H19N5O/c24-18(23-9-12-5-6-14(23)7-12)16-8-13(20-21-16)10-22-11-19-15-3-1-2-4-17(15)22/h1-4,8,11-12,14H,5-7,9-10H2,(H,20,21)/t12-,14-/m0/s1.
What are the key properties of [(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[5-(benzimidazol-1-ylmethyl)-1H-pyrazol-3-yl]methanone?
[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[5-(benzimidazol-1-ylmethyl)-1H-pyrazol-3-yl]methanone has a molecular weight of 321.38 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[5-(benzimidazol-1-ylmethyl)-1H-pyrazol-3-yl]methanone is sourced from PubChem (CID 45190716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).