5-chloro-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N,2-dimethylbenzamide

C16H20ClN3O — CID 77079296

IUPAC5-chloro-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N,2-dimethylbenzamide
SMILESCc1ccc(Cl)cc1C(=O)N(C)CCc1c(C)n[nH]c1C
InChIInChI=1S/C16H20ClN3O/c1-10-5-6-13(17)9-15(10)16(21)20(4)8-7-14-11(2)18-19-12(14)3/h5-6,9H,7-8H2,1-4H3,(H,18,19)
InChIKeyCTFNUKZXLSHHJB-UHFFFAOYSA-N
MW305.81 g/mol
LogP3.30
Rot. Bonds4

About 5-chloro-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N,2-dimethylbenzamide

5-chloro-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N,2-dimethylbenzamide (PubChem CID 77079296) has the molecular formula C16H20ClN3O and a molecular weight of 305.81 g/mol. Its IUPAC name is 5-chloro-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N,2-dimethylbenzamide.

Molecular Properties

Compound Name5-chloro-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N,2-dimethylbenzamide
PubChem CID77079296
Molecular FormulaC16H20ClN3O
Molecular Weight305.81 g/mol
Exact Mass305.13
IUPAC Name5-chloro-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N,2-dimethylbenzamide
SMILESCc1ccc(Cl)cc1C(=O)N(C)CCc1c(C)n[nH]c1C
InChIInChI=1S/C16H20ClN3O/c1-10-5-6-13(17)9-15(10)16(21)20(4)8-7-14-11(2)18-19-12(14)3/h5-6,9H,7-8H2,1-4H3,(H,18,19)
InChIKeyCTFNUKZXLSHHJB-UHFFFAOYSA-N
XLogP3.30
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.81
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N,2-dimethylbenzamide?
The IUPAC name of 5-chloro-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N,2-dimethylbenzamide (CID 77079296) is 5-chloro-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N,2-dimethylbenzamide.
What is the SMILES notation for 5-chloro-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N,2-dimethylbenzamide?
The canonical SMILES for 5-chloro-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N,2-dimethylbenzamide is Cc1ccc(Cl)cc1C(=O)N(C)CCc1c(C)n[nH]c1C.
What is the InChIKey of 5-chloro-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N,2-dimethylbenzamide?
The InChIKey is CTFNUKZXLSHHJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3O/c1-10-5-6-13(17)9-15(10)16(21)20(4)8-7-14-11(2)18-19-12(14)3/h5-6,9H,7-8H2,1-4H3,(H,18,19).
What are the key properties of 5-chloro-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N,2-dimethylbenzamide?
5-chloro-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N,2-dimethylbenzamide has a molecular weight of 305.81 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N,2-dimethylbenzamide is sourced from PubChem (CID 77079296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).