(2R)-1-[5-(benzimidazol-1-ylmethyl)-1H-pyrazole-3-carbonyl]-2-methyl-1,4-diazepan-5-one

C18H20N6O2 — CID 95205444

IUPAC(2R)-1-[5-(benzimidazol-1-ylmethyl)-1H-pyrazole-3-carbonyl]-2-methyl-1,4-diazepan-5-one
SMILESC[C@@H]1CNC(=O)CCN1C(=O)c1cc(Cn2cnc3ccccc32)[nH]n1
InChIInChI=1S/C18H20N6O2/c1-12-9-19-17(25)6-7-24(12)18(26)15-8-13(21-22-15)10-23-11-20-14-4-2-3-5-16(14)23/h2-5,8,11-12H,6-7,9-10H2,1H3,(H,19,25)(H,21,22)/t12-/m1/s1
InChIKeyOSYMIXSTAGPZLQ-GFCCVEGCSA-N
MW352.40 g/mol
LogP1.16
Rot. Bonds3

About (2R)-1-[5-(benzimidazol-1-ylmethyl)-1H-pyrazole-3-carbonyl]-2-methyl-1,4-diazepan-5-one

(2R)-1-[5-(benzimidazol-1-ylmethyl)-1H-pyrazole-3-carbonyl]-2-methyl-1,4-diazepan-5-one (PubChem CID 95205444) has the molecular formula C18H20N6O2 and a molecular weight of 352.40 g/mol. Its IUPAC name is (2R)-1-[5-(benzimidazol-1-ylmethyl)-1H-pyrazole-3-carbonyl]-2-methyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name(2R)-1-[5-(benzimidazol-1-ylmethyl)-1H-pyrazole-3-carbonyl]-2-methyl-1,4-diazepan-5-one
PubChem CID95205444
Molecular FormulaC18H20N6O2
Molecular Weight352.40 g/mol
Exact Mass352.16
IUPAC Name(2R)-1-[5-(benzimidazol-1-ylmethyl)-1H-pyrazole-3-carbonyl]-2-methyl-1,4-diazepan-5-one
SMILESC[C@@H]1CNC(=O)CCN1C(=O)c1cc(Cn2cnc3ccccc32)[nH]n1
InChIInChI=1S/C18H20N6O2/c1-12-9-19-17(25)6-7-24(12)18(26)15-8-13(21-22-15)10-23-11-20-14-4-2-3-5-16(14)23/h2-5,8,11-12H,6-7,9-10H2,1H3,(H,19,25)(H,21,22)/t12-/m1/s1
InChIKeyOSYMIXSTAGPZLQ-GFCCVEGCSA-N
XLogP1.16
TPSA95.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.40
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-(benzimidazol-1-ylmethyl)-1H-pyrazole-3-carbonyl]-2-methyl-1,4-diazepan-5-one
CID 56744746
[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[5-(benzimidazol-1-ylmethyl)-1H-pyrazol-3-yl]methanone
CID 45190716
(2R)-1-[5-[(3-fluorophenoxy)methyl]-1H-pyrazole-3-carbonyl]-2-methyl-1,4-diazepan-5-one
CID 95202181
[5-(benzimidazol-1-ylmethyl)-1H-pyrazol-3-yl]-(4-methoxy-4-prop-2-enylpiperidin-1-yl)methanone
CID 56747334
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-[(2S)-2-pyrrolidin-1-ylpropyl]-1H-pyrazole-3-carboxamide
CID 95201785
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-[[(3R)-1-propan-2-ylpyrrolidin-3-yl]methyl]-1H-pyrazole-3-carboxamide
CID 26406476
(2S)-1-(3-hydroxypyridine-2-carbonyl)-2-methyl-1,4-diazepan-5-one
CID 95190418
5-(benzimidazol-1-ylmethyl)-N-[(1R)-1-thiophen-2-ylethyl]-1H-pyrazole-3-carboxamide
CID 42520590
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 (2R)-1-[5-(benzimidazol-1-ylmethyl)-1H-pyrazole-3-carbonyl]-2-methyl-1,4-diazepan-5-one?
The IUPAC name of (2R)-1-[5-(benzimidazol-1-ylmethyl)-1H-pyrazole-3-carbonyl]-2-methyl-1,4-diazepan-5-one (CID 95205444) is (2R)-1-[5-(benzimidazol-1-ylmethyl)-1H-pyrazole-3-carbonyl]-2-methyl-1,4-diazepan-5-one.
What is the SMILES notation for (2R)-1-[5-(benzimidazol-1-ylmethyl)-1H-pyrazole-3-carbonyl]-2-methyl-1,4-diazepan-5-one?
The canonical SMILES for (2R)-1-[5-(benzimidazol-1-ylmethyl)-1H-pyrazole-3-carbonyl]-2-methyl-1,4-diazepan-5-one is C[C@@H]1CNC(=O)CCN1C(=O)c1cc(Cn2cnc3ccccc32)[nH]n1.
What is the InChIKey of (2R)-1-[5-(benzimidazol-1-ylmethyl)-1H-pyrazole-3-carbonyl]-2-methyl-1,4-diazepan-5-one?
The InChIKey is OSYMIXSTAGPZLQ-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H20N6O2/c1-12-9-19-17(25)6-7-24(12)18(26)15-8-13(21-22-15)10-23-11-20-14-4-2-3-5-16(14)23/h2-5,8,11-12H,6-7,9-10H2,1H3,(H,19,25)(H,21,22)/t12-/m1/s1.
What are the key properties of (2R)-1-[5-(benzimidazol-1-ylmethyl)-1H-pyrazole-3-carbonyl]-2-methyl-1,4-diazepan-5-one?
(2R)-1-[5-(benzimidazol-1-ylmethyl)-1H-pyrazole-3-carbonyl]-2-methyl-1,4-diazepan-5-one has a molecular weight of 352.40 g/mol, XLogP of 1.16, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[5-(benzimidazol-1-ylmethyl)-1H-pyrazole-3-carbonyl]-2-methyl-1,4-diazepan-5-one is sourced from PubChem (CID 95205444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).