1-(benzotriazol-1-yl)-3-(4-chloro-3,5-dimethylpyrazol-1-yl)propan-1-one

C14H14ClN5O — CID 15943599

IUPAC1-(benzotriazol-1-yl)-3-(4-chloro-3,5-dimethylpyrazol-1-yl)propan-1-one
SMILESCc1nn(CCC(=O)n2nnc3ccccc32)c(C)c1Cl
InChIInChI=1S/C14H14ClN5O/c1-9-14(15)10(2)19(17-9)8-7-13(21)20-12-6-4-3-5-11(12)16-18-20/h3-6H,7-8H2,1-2H3
InChIKeyUSEOKXQEMGYXRT-UHFFFAOYSA-N
MW303.75 g/mol
LogP2.63
Rot. Bonds3

About 1-(benzotriazol-1-yl)-3-(4-chloro-3,5-dimethylpyrazol-1-yl)propan-1-one

1-(benzotriazol-1-yl)-3-(4-chloro-3,5-dimethylpyrazol-1-yl)propan-1-one (PubChem CID 15943599) has the molecular formula C14H14ClN5O and a molecular weight of 303.75 g/mol. Its IUPAC name is 1-(benzotriazol-1-yl)-3-(4-chloro-3,5-dimethylpyrazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-(benzotriazol-1-yl)-3-(4-chloro-3,5-dimethylpyrazol-1-yl)propan-1-one
PubChem CID15943599
Molecular FormulaC14H14ClN5O
Molecular Weight303.75 g/mol
Exact Mass303.09
IUPAC Name1-(benzotriazol-1-yl)-3-(4-chloro-3,5-dimethylpyrazol-1-yl)propan-1-one
SMILESCc1nn(CCC(=O)n2nnc3ccccc32)c(C)c1Cl
InChIInChI=1S/C14H14ClN5O/c1-9-14(15)10(2)19(17-9)8-7-13(21)20-12-6-4-3-5-11(12)16-18-20/h3-6H,7-8H2,1-2H3
InChIKeyUSEOKXQEMGYXRT-UHFFFAOYSA-N
XLogP2.63
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.75
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(benzotriazol-1-yl)-3-(4-chloro-3,5-dimethylpyrazol-1-yl)propan-1-one?
The IUPAC name of 1-(benzotriazol-1-yl)-3-(4-chloro-3,5-dimethylpyrazol-1-yl)propan-1-one (CID 15943599) is 1-(benzotriazol-1-yl)-3-(4-chloro-3,5-dimethylpyrazol-1-yl)propan-1-one.
What is the SMILES notation for 1-(benzotriazol-1-yl)-3-(4-chloro-3,5-dimethylpyrazol-1-yl)propan-1-one?
The canonical SMILES for 1-(benzotriazol-1-yl)-3-(4-chloro-3,5-dimethylpyrazol-1-yl)propan-1-one is Cc1nn(CCC(=O)n2nnc3ccccc32)c(C)c1Cl.
What is the InChIKey of 1-(benzotriazol-1-yl)-3-(4-chloro-3,5-dimethylpyrazol-1-yl)propan-1-one?
The InChIKey is USEOKXQEMGYXRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN5O/c1-9-14(15)10(2)19(17-9)8-7-13(21)20-12-6-4-3-5-11(12)16-18-20/h3-6H,7-8H2,1-2H3.
What are the key properties of 1-(benzotriazol-1-yl)-3-(4-chloro-3,5-dimethylpyrazol-1-yl)propan-1-one?
1-(benzotriazol-1-yl)-3-(4-chloro-3,5-dimethylpyrazol-1-yl)propan-1-one has a molecular weight of 303.75 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzotriazol-1-yl)-3-(4-chloro-3,5-dimethylpyrazol-1-yl)propan-1-one is sourced from PubChem (CID 15943599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).