[5-(benzimidazol-1-ylmethyl)-1H-pyrazol-3-yl]-(4-methoxy-4-prop-2-enylpiperidin-1-yl)methanone

C21H25N5O2 — CID 56747334

IUPAC[5-(benzimidazol-1-ylmethyl)-1H-pyrazol-3-yl]-(4-methoxy-4-prop-2-enylpiperidin-1-yl)methanone
SMILESC=CCC1(OC)CCN(C(=O)c2cc(Cn3cnc4ccccc43)[nH]n2)CC1
InChIInChI=1S/C21H25N5O2/c1-3-8-21(28-2)9-11-25(12-10-21)20(27)18-13-16(23-24-18)14-26-15-22-17-6-4-5-7-19(17)26/h3-7,13,15H,1,8-12,14H2,2H3,(H,23,24)
InChIKeyPVJJBXCJWFKRMN-UHFFFAOYSA-N
MW379.46 g/mol
LogP3.01
Rot. Bonds6

About [5-(benzimidazol-1-ylmethyl)-1H-pyrazol-3-yl]-(4-methoxy-4-prop-2-enylpiperidin-1-yl)methanone

[5-(benzimidazol-1-ylmethyl)-1H-pyrazol-3-yl]-(4-methoxy-4-prop-2-enylpiperidin-1-yl)methanone (PubChem CID 56747334) has the molecular formula C21H25N5O2 and a molecular weight of 379.46 g/mol. Its IUPAC name is [5-(benzimidazol-1-ylmethyl)-1H-pyrazol-3-yl]-(4-methoxy-4-prop-2-enylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[5-(benzimidazol-1-ylmethyl)-1H-pyrazol-3-yl]-(4-methoxy-4-prop-2-enylpiperidin-1-yl)methanone
PubChem CID56747334
Molecular FormulaC21H25N5O2
Molecular Weight379.46 g/mol
Exact Mass379.20
IUPAC Name[5-(benzimidazol-1-ylmethyl)-1H-pyrazol-3-yl]-(4-methoxy-4-prop-2-enylpiperidin-1-yl)methanone
SMILESC=CCC1(OC)CCN(C(=O)c2cc(Cn3cnc4ccccc43)[nH]n2)CC1
InChIInChI=1S/C21H25N5O2/c1-3-8-21(28-2)9-11-25(12-10-21)20(27)18-13-16(23-24-18)14-26-15-22-17-6-4-5-7-19(17)26/h3-7,13,15H,1,8-12,14H2,2H3,(H,23,24)
InChIKeyPVJJBXCJWFKRMN-UHFFFAOYSA-N
XLogP3.01
TPSA76.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-[5-(benzimidazol-1-ylmethyl)-1H-pyrazole-3-carbonyl]-2-methyl-1,4-diazepan-5-one
CID 95205444
1-[5-(benzimidazol-1-ylmethyl)-1H-pyrazole-3-carbonyl]-2-methyl-1,4-diazepan-5-one
CID 56744746
5-(benzimidazol-1-ylmethyl)-N-[(2S)-2-pyrrolidin-1-ylpropyl]-1H-pyrazole-3-carboxamide
CID 95201785
[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[5-(benzimidazol-1-ylmethyl)-1H-pyrazol-3-yl]methanone
CID 45190716
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-[(5,6-dimethylbenzimidazol-1-yl)methyl]-1H-pyrazol-3-yl]-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 45180798
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)-N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-N-methyl-1H-pyrazole-3-carboxamide
CID 56758151
5-(benzimidazol-1-ylmethyl)-N-[3-(dimethylamino)-2,2-dimethylpropyl]-1H-pyrazole-3-carboxamide
CID 26396678
[5-[(2-methylbenzimidazol-1-yl)methyl]-1H-pyrazol-3-yl]-pyrrolidin-1-ylmethanone
CID 25287592
5-(benzimidazol-1-ylmethyl)-N-(5-oxo-1-propylpyrrolidin-3-yl)-1H-pyrazole-3-carboxamide
CID 56745517

Frequently Asked Questions

What is the IUPAC name of [5-(benzimidazol-1-ylmethyl)-1H-pyrazol-3-yl]-(4-methoxy-4-prop-2-enylpiperidin-1-yl)methanone?
The IUPAC name of [5-(benzimidazol-1-ylmethyl)-1H-pyrazol-3-yl]-(4-methoxy-4-prop-2-enylpiperidin-1-yl)methanone (CID 56747334) is [5-(benzimidazol-1-ylmethyl)-1H-pyrazol-3-yl]-(4-methoxy-4-prop-2-enylpiperidin-1-yl)methanone.
What is the SMILES notation for [5-(benzimidazol-1-ylmethyl)-1H-pyrazol-3-yl]-(4-methoxy-4-prop-2-enylpiperidin-1-yl)methanone?
The canonical SMILES for [5-(benzimidazol-1-ylmethyl)-1H-pyrazol-3-yl]-(4-methoxy-4-prop-2-enylpiperidin-1-yl)methanone is C=CCC1(OC)CCN(C(=O)c2cc(Cn3cnc4ccccc43)[nH]n2)CC1.
What is the InChIKey of [5-(benzimidazol-1-ylmethyl)-1H-pyrazol-3-yl]-(4-methoxy-4-prop-2-enylpiperidin-1-yl)methanone?
The InChIKey is PVJJBXCJWFKRMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2/c1-3-8-21(28-2)9-11-25(12-10-21)20(27)18-13-16(23-24-18)14-26-15-22-17-6-4-5-7-19(17)26/h3-7,13,15H,1,8-12,14H2,2H3,(H,23,24).
What are the key properties of [5-(benzimidazol-1-ylmethyl)-1H-pyrazol-3-yl]-(4-methoxy-4-prop-2-enylpiperidin-1-yl)methanone?
[5-(benzimidazol-1-ylmethyl)-1H-pyrazol-3-yl]-(4-methoxy-4-prop-2-enylpiperidin-1-yl)methanone has a molecular weight of 379.46 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(benzimidazol-1-ylmethyl)-1H-pyrazol-3-yl]-(4-methoxy-4-prop-2-enylpiperidin-1-yl)methanone is sourced from PubChem (CID 56747334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).