3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-methylpropanamide

C18H20Cl2N6O — CID 19568656

IUPAC3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-methylpropanamide
SMILESCc1nn(CC(C)C(=O)Nc2ncn(Cc3ccc(Cl)cc3)n2)c(C)c1Cl
InChIInChI=1S/C18H20Cl2N6O/c1-11(8-26-13(3)16(20)12(2)23-26)17(27)22-18-21-10-25(24-18)9-14-4-6-15(19)7-5-14/h4-7,10-11H,8-9H2,1-3H3,(H,22,24,27)
InChIKeyFAWRABITIDCNJL-UHFFFAOYSA-N
MW407.31 g/mol
LogP3.72
Rot. Bonds6

About 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-methylpropanamide

3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-methylpropanamide (PubChem CID 19568656) has the molecular formula C18H20Cl2N6O and a molecular weight of 407.31 g/mol. Its IUPAC name is 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-methylpropanamide.

Molecular Properties

Compound Name3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-methylpropanamide
PubChem CID19568656
Molecular FormulaC18H20Cl2N6O
Molecular Weight407.31 g/mol
Exact Mass406.11
IUPAC Name3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-methylpropanamide
SMILESCc1nn(CC(C)C(=O)Nc2ncn(Cc3ccc(Cl)cc3)n2)c(C)c1Cl
InChIInChI=1S/C18H20Cl2N6O/c1-11(8-26-13(3)16(20)12(2)23-26)17(27)22-18-21-10-25(24-18)9-14-4-6-15(19)7-5-14/h4-7,10-11H,8-9H2,1-3H3,(H,22,24,27)
InChIKeyFAWRABITIDCNJL-UHFFFAOYSA-N
XLogP3.72
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.31
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-methylpropanamide
CID 19564400
N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methylpropanamide
CID 19562285
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-methylpropanamide
CID 19568663
N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-methylpropanamide
CID 19568609
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methylpropanamide
CID 19564218
(2S)-N-(1-benzyl-1,2,4-triazol-3-yl)-2-methylbutanamide
CID 94221424
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]propanamide
CID 19537970
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(4-chloro-2-nitrophenyl)-2-methylpropanamide
CID 19584563
2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]propanamide
CID 19535845
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-2-methylpropanamide
CID 19286049
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methylpropanamide
CID 19341366
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-methyl-N-(1-methylbenzimidazol-2-yl)propanamide
CID 19568517

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-methylpropanamide?
The IUPAC name of 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-methylpropanamide (CID 19568656) is 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-methylpropanamide.
What is the SMILES notation for 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-methylpropanamide?
The canonical SMILES for 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-methylpropanamide is Cc1nn(CC(C)C(=O)Nc2ncn(Cc3ccc(Cl)cc3)n2)c(C)c1Cl.
What is the InChIKey of 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-methylpropanamide?
The InChIKey is FAWRABITIDCNJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Cl2N6O/c1-11(8-26-13(3)16(20)12(2)23-26)17(27)22-18-21-10-25(24-18)9-14-4-6-15(19)7-5-14/h4-7,10-11H,8-9H2,1-3H3,(H,22,24,27).
What are the key properties of 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-methylpropanamide?
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-methylpropanamide has a molecular weight of 407.31 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-methylpropanamide is sourced from PubChem (CID 19568656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).