3-(4-chloro-3-methylpyrazol-1-yl)-N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]propanamide

C16H15Cl3N6O — CID 19544124

IUPAC3-(4-chloro-3-methylpyrazol-1-yl)-N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]propanamide
SMILESCc1nn(CCC(=O)Nc2ncn(Cc3c(Cl)cccc3Cl)n2)cc1Cl
InChIInChI=1S/C16H15Cl3N6O/c1-10-14(19)8-24(22-10)6-5-15(26)21-16-20-9-25(23-16)7-11-12(17)3-2-4-13(11)18/h2-4,8-9H,5-7H2,1H3,(H,21,23,26)
InChIKeyHOHJQAVCQRFVOQ-UHFFFAOYSA-N
MW413.70 g/mol
LogP3.82
Rot. Bonds6

About 3-(4-chloro-3-methylpyrazol-1-yl)-N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]propanamide

3-(4-chloro-3-methylpyrazol-1-yl)-N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]propanamide (PubChem CID 19544124) has the molecular formula C16H15Cl3N6O and a molecular weight of 413.70 g/mol. Its IUPAC name is 3-(4-chloro-3-methylpyrazol-1-yl)-N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]propanamide.

Molecular Properties

Compound Name3-(4-chloro-3-methylpyrazol-1-yl)-N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]propanamide
PubChem CID19544124
Molecular FormulaC16H15Cl3N6O
Molecular Weight413.70 g/mol
Exact Mass412.04
IUPAC Name3-(4-chloro-3-methylpyrazol-1-yl)-N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]propanamide
SMILESCc1nn(CCC(=O)Nc2ncn(Cc3c(Cl)cccc3Cl)n2)cc1Cl
InChIInChI=1S/C16H15Cl3N6O/c1-10-14(19)8-24(22-10)6-5-15(26)21-16-20-9-25(23-16)7-11-12(17)3-2-4-13(11)18/h2-4,8-9H,5-7H2,1H3,(H,21,23,26)
InChIKeyHOHJQAVCQRFVOQ-UHFFFAOYSA-N
XLogP3.82
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.70
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-chloro-3-methylpyrazol-1-yl)-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]propanamide
CID 19544109
3-(4-bromo-5-methylpyrazol-1-yl)-N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]propanamide
CID 19541580
N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(4-iodo-3-methylpyrazol-1-yl)propanamide
CID 19550018
3-(4-chloro-3-methylpyrazol-1-yl)-N-phenylpropanamide
CID 19544009
N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(4-iodo-5-methylpyrazol-1-yl)propanamide
CID 19552166
2-(4-chloro-3-methylpyrazol-1-yl)-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]acetamide
CID 19521100
N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 19554279
N-(1-benzyl-1,2,4-triazol-3-yl)-2-(2,6-dichlorophenyl)acetamide
CID 47059896
3-(4-chloropyrazol-1-yl)-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]propanamide
CID 19539613
4-[3-(4-chloro-3-methylpyrazol-1-yl)propanoylamino]benzoic acid
CID 19584106
3-(4-bromopyrazol-1-yl)-N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]propanamide
CID 19561835
2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]acetamide
CID 19520122

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3-methylpyrazol-1-yl)-N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]propanamide?
The IUPAC name of 3-(4-chloro-3-methylpyrazol-1-yl)-N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]propanamide (CID 19544124) is 3-(4-chloro-3-methylpyrazol-1-yl)-N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]propanamide.
What is the SMILES notation for 3-(4-chloro-3-methylpyrazol-1-yl)-N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]propanamide?
The canonical SMILES for 3-(4-chloro-3-methylpyrazol-1-yl)-N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]propanamide is Cc1nn(CCC(=O)Nc2ncn(Cc3c(Cl)cccc3Cl)n2)cc1Cl.
What is the InChIKey of 3-(4-chloro-3-methylpyrazol-1-yl)-N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]propanamide?
The InChIKey is HOHJQAVCQRFVOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl3N6O/c1-10-14(19)8-24(22-10)6-5-15(26)21-16-20-9-25(23-16)7-11-12(17)3-2-4-13(11)18/h2-4,8-9H,5-7H2,1H3,(H,21,23,26).
What are the key properties of 3-(4-chloro-3-methylpyrazol-1-yl)-N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]propanamide?
3-(4-chloro-3-methylpyrazol-1-yl)-N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]propanamide has a molecular weight of 413.70 g/mol, XLogP of 3.82, 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-methylpyrazol-1-yl)-N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]propanamide is sourced from PubChem (CID 19544124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).