2-(5-amino-3-methylpyrazol-1-yl)-1-[3-(1H-benzimidazol-2-yl)azetidin-1-yl]ethanone

C16H18N6O — CID 77097499

IUPAC2-(5-amino-3-methylpyrazol-1-yl)-1-[3-(1H-benzimidazol-2-yl)azetidin-1-yl]ethanone
SMILESCc1cc(N)n(CC(=O)N2CC(c3nc4ccccc4[nH]3)C2)n1
InChIInChI=1S/C16H18N6O/c1-10-6-14(17)22(20-10)9-15(23)21-7-11(8-21)16-18-12-4-2-3-5-13(12)19-16/h2-6,11H,7-9,17H2,1H3,(H,18,19)
InChIKeyITHLXCQVVNFTDS-UHFFFAOYSA-N
MW310.36 g/mol
LogP1.28
Rot. Bonds3

About 2-(5-amino-3-methylpyrazol-1-yl)-1-[3-(1H-benzimidazol-2-yl)azetidin-1-yl]ethanone

2-(5-amino-3-methylpyrazol-1-yl)-1-[3-(1H-benzimidazol-2-yl)azetidin-1-yl]ethanone (PubChem CID 77097499) has the molecular formula C16H18N6O and a molecular weight of 310.36 g/mol. Its IUPAC name is 2-(5-amino-3-methylpyrazol-1-yl)-1-[3-(1H-benzimidazol-2-yl)azetidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(5-amino-3-methylpyrazol-1-yl)-1-[3-(1H-benzimidazol-2-yl)azetidin-1-yl]ethanone
PubChem CID77097499
Molecular FormulaC16H18N6O
Molecular Weight310.36 g/mol
Exact Mass310.15
IUPAC Name2-(5-amino-3-methylpyrazol-1-yl)-1-[3-(1H-benzimidazol-2-yl)azetidin-1-yl]ethanone
SMILESCc1cc(N)n(CC(=O)N2CC(c3nc4ccccc4[nH]3)C2)n1
InChIInChI=1S/C16H18N6O/c1-10-6-14(17)22(20-10)9-15(23)21-7-11(8-21)16-18-12-4-2-3-5-13(12)19-16/h2-6,11H,7-9,17H2,1H3,(H,18,19)
InChIKeyITHLXCQVVNFTDS-UHFFFAOYSA-N
XLogP1.28
TPSA92.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone
CID 90505792
1-[2-[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-2-oxoethyl]-5-methylpyrimidine-2,4-dione
CID 77097531
[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-(4-chloro-1,3-dimethylpyrazol-5-yl)methanone
CID 119061831
2-(5-amino-3-methylpyrazol-1-yl)-1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]ethanone
CID 91840708
1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]propan-1-one
CID 51327259
1-[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-2-(2-pyrrolidin-1-ylethylsulfanyl)ethanone
CID 90648113
1-[2-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]-4,6-dimethylpyrimidin-2-one
CID 95860793
N-[2-[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-2-oxoethyl]-3,3-dimethylbutanamide
CID 166217161
1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-(benzotriazol-1-yl)ethanone
CID 46542392
2-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-pyrrolidin-1-ylethanone
CID 43981456
1-[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 86286656
[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-(4-tert-butylphenyl)methanone
CID 90505686

Frequently Asked Questions

What is the IUPAC name of 2-(5-amino-3-methylpyrazol-1-yl)-1-[3-(1H-benzimidazol-2-yl)azetidin-1-yl]ethanone?
The IUPAC name of 2-(5-amino-3-methylpyrazol-1-yl)-1-[3-(1H-benzimidazol-2-yl)azetidin-1-yl]ethanone (CID 77097499) is 2-(5-amino-3-methylpyrazol-1-yl)-1-[3-(1H-benzimidazol-2-yl)azetidin-1-yl]ethanone.
What is the SMILES notation for 2-(5-amino-3-methylpyrazol-1-yl)-1-[3-(1H-benzimidazol-2-yl)azetidin-1-yl]ethanone?
The canonical SMILES for 2-(5-amino-3-methylpyrazol-1-yl)-1-[3-(1H-benzimidazol-2-yl)azetidin-1-yl]ethanone is Cc1cc(N)n(CC(=O)N2CC(c3nc4ccccc4[nH]3)C2)n1.
What is the InChIKey of 2-(5-amino-3-methylpyrazol-1-yl)-1-[3-(1H-benzimidazol-2-yl)azetidin-1-yl]ethanone?
The InChIKey is ITHLXCQVVNFTDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O/c1-10-6-14(17)22(20-10)9-15(23)21-7-11(8-21)16-18-12-4-2-3-5-13(12)19-16/h2-6,11H,7-9,17H2,1H3,(H,18,19).
What are the key properties of 2-(5-amino-3-methylpyrazol-1-yl)-1-[3-(1H-benzimidazol-2-yl)azetidin-1-yl]ethanone?
2-(5-amino-3-methylpyrazol-1-yl)-1-[3-(1H-benzimidazol-2-yl)azetidin-1-yl]ethanone has a molecular weight of 310.36 g/mol, XLogP of 1.28, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-amino-3-methylpyrazol-1-yl)-1-[3-(1H-benzimidazol-2-yl)azetidin-1-yl]ethanone is sourced from PubChem (CID 77097499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).