[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-(4-chloro-1,3-dimethylpyrazol-5-yl)methanone

C16H16ClN5O — CID 119061831

IUPAC[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-(4-chloro-1,3-dimethylpyrazol-5-yl)methanone
SMILESCc1nn(C)c(C(=O)N2CC(c3nc4ccccc4[nH]3)C2)c1Cl
InChIInChI=1S/C16H16ClN5O/c1-9-13(17)14(21(2)20-9)16(23)22-7-10(8-22)15-18-11-5-3-4-6-12(11)19-15/h3-6,10H,7-8H2,1-2H3,(H,18,19)
InChIKeyKZGHXBHFJUKOHW-UHFFFAOYSA-N
MW329.79 g/mol
LogP2.50
Rot. Bonds2

About [3-(1H-benzimidazol-2-yl)azetidin-1-yl]-(4-chloro-1,3-dimethylpyrazol-5-yl)methanone

[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-(4-chloro-1,3-dimethylpyrazol-5-yl)methanone (PubChem CID 119061831) has the molecular formula C16H16ClN5O and a molecular weight of 329.79 g/mol. Its IUPAC name is [3-(1H-benzimidazol-2-yl)azetidin-1-yl]-(4-chloro-1,3-dimethylpyrazol-5-yl)methanone.

Molecular Properties

Compound Name[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-(4-chloro-1,3-dimethylpyrazol-5-yl)methanone
PubChem CID119061831
Molecular FormulaC16H16ClN5O
Molecular Weight329.79 g/mol
Exact Mass329.10
IUPAC Name[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-(4-chloro-1,3-dimethylpyrazol-5-yl)methanone
SMILESCc1nn(C)c(C(=O)N2CC(c3nc4ccccc4[nH]3)C2)c1Cl
InChIInChI=1S/C16H16ClN5O/c1-9-13(17)14(21(2)20-9)16(23)22-7-10(8-22)15-18-11-5-3-4-6-12(11)19-15/h3-6,10H,7-8H2,1-2H3,(H,18,19)
InChIKeyKZGHXBHFJUKOHW-UHFFFAOYSA-N
XLogP2.50
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.79
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-(2-chlorophenyl)methanone
CID 90505704
[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-(1-methyltriazol-4-yl)methanone
CID 90505795
[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-(4-tert-butylphenyl)methanone
CID 90505686
2-(5-amino-3-methylpyrazol-1-yl)-1-[3-(1H-benzimidazol-2-yl)azetidin-1-yl]ethanone
CID 77097499
[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methanone
CID 95882779
[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-(2-bromophenyl)methanone
CID 90505707
4-[3-(1H-benzimidazol-2-yl)azetidine-1-carbonyl]-N,N-dimethylbenzenesulfonamide
CID 90505752
[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-[4-(2-methoxyphenyl)phenyl]methanone
CID 46852471
[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-(3-hydroxyphenyl)methanone
CID 155947898
1-[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one
CID 71961008
[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 90505719
[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-(1-tert-butylpyrrol-3-yl)methanone
CID 90651979

Frequently Asked Questions

What is the IUPAC name of [3-(1H-benzimidazol-2-yl)azetidin-1-yl]-(4-chloro-1,3-dimethylpyrazol-5-yl)methanone?
The IUPAC name of [3-(1H-benzimidazol-2-yl)azetidin-1-yl]-(4-chloro-1,3-dimethylpyrazol-5-yl)methanone (CID 119061831) is [3-(1H-benzimidazol-2-yl)azetidin-1-yl]-(4-chloro-1,3-dimethylpyrazol-5-yl)methanone.
What is the SMILES notation for [3-(1H-benzimidazol-2-yl)azetidin-1-yl]-(4-chloro-1,3-dimethylpyrazol-5-yl)methanone?
The canonical SMILES for [3-(1H-benzimidazol-2-yl)azetidin-1-yl]-(4-chloro-1,3-dimethylpyrazol-5-yl)methanone is Cc1nn(C)c(C(=O)N2CC(c3nc4ccccc4[nH]3)C2)c1Cl.
What is the InChIKey of [3-(1H-benzimidazol-2-yl)azetidin-1-yl]-(4-chloro-1,3-dimethylpyrazol-5-yl)methanone?
The InChIKey is KZGHXBHFJUKOHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN5O/c1-9-13(17)14(21(2)20-9)16(23)22-7-10(8-22)15-18-11-5-3-4-6-12(11)19-15/h3-6,10H,7-8H2,1-2H3,(H,18,19).
What are the key properties of [3-(1H-benzimidazol-2-yl)azetidin-1-yl]-(4-chloro-1,3-dimethylpyrazol-5-yl)methanone?
[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-(4-chloro-1,3-dimethylpyrazol-5-yl)methanone has a molecular weight of 329.79 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1H-benzimidazol-2-yl)azetidin-1-yl]-(4-chloro-1,3-dimethylpyrazol-5-yl)methanone is sourced from PubChem (CID 119061831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).