2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methylpropanamide

C16H21ClF3N5O — CID 4770275

IUPAC2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methylpropanamide
SMILESCCn1cc(CN(C)C(=O)C(C)n2nc(C(F)(F)F)c(Cl)c2C)c(C)n1
InChIInChI=1S/C16H21ClF3N5O/c1-6-24-8-12(9(2)21-24)7-23(5)15(26)11(4)25-10(3)13(17)14(22-25)16(18,19)20/h8,11H,6-7H2,1-5H3
InChIKeySAUVJLRYGYDYLH-UHFFFAOYSA-N
MW391.83 g/mol
LogP3.61
Rot. Bonds5

About 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methylpropanamide

2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methylpropanamide (PubChem CID 4770275) has the molecular formula C16H21ClF3N5O and a molecular weight of 391.83 g/mol. Its IUPAC name is 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methylpropanamide.

Molecular Properties

Compound Name2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methylpropanamide
PubChem CID4770275
Molecular FormulaC16H21ClF3N5O
Molecular Weight391.83 g/mol
Exact Mass391.14
IUPAC Name2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methylpropanamide
SMILESCCn1cc(CN(C)C(=O)C(C)n2nc(C(F)(F)F)c(Cl)c2C)c(C)n1
InChIInChI=1S/C16H21ClF3N5O/c1-6-24-8-12(9(2)21-24)7-23(5)15(26)11(4)25-10(3)13(17)14(22-25)16(18,19)20/h8,11H,6-7H2,1-5H3
InChIKeySAUVJLRYGYDYLH-UHFFFAOYSA-N
XLogP3.61
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.83
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methylpropanamide?
The IUPAC name of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methylpropanamide (CID 4770275) is 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methylpropanamide.
What is the SMILES notation for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methylpropanamide?
The canonical SMILES for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methylpropanamide is CCn1cc(CN(C)C(=O)C(C)n2nc(C(F)(F)F)c(Cl)c2C)c(C)n1.
What is the InChIKey of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methylpropanamide?
The InChIKey is SAUVJLRYGYDYLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClF3N5O/c1-6-24-8-12(9(2)21-24)7-23(5)15(26)11(4)25-10(3)13(17)14(22-25)16(18,19)20/h8,11H,6-7H2,1-5H3.
What are the key properties of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methylpropanamide?
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methylpropanamide has a molecular weight of 391.83 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methylpropanamide is sourced from PubChem (CID 4770275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).