4-bromo-N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methylpyrazole-3-carboxamide

C14H11BrClFN6O — CID 19262870

IUPAC4-bromo-N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methylpyrazole-3-carboxamide
SMILESCn1cc(Br)c(C(=O)Nc2ncn(Cc3c(F)cccc3Cl)n2)n1
InChIInChI=1S/C14H11BrClFN6O/c1-22-6-9(15)12(20-22)13(24)19-14-18-7-23(21-14)5-8-10(16)3-2-4-11(8)17/h2-4,6-7H,5H2,1H3,(H,19,21,24)
InChIKeyDZECIBKGRCHAEJ-UHFFFAOYSA-N
MW413.64 g/mol
LogP2.87
Rot. Bonds4

About 4-bromo-N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methylpyrazole-3-carboxamide

4-bromo-N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methylpyrazole-3-carboxamide (PubChem CID 19262870) has the molecular formula C14H11BrClFN6O and a molecular weight of 413.64 g/mol. Its IUPAC name is 4-bromo-N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methylpyrazole-3-carboxamide
PubChem CID19262870
Molecular FormulaC14H11BrClFN6O
Molecular Weight413.64 g/mol
Exact Mass411.99
IUPAC Name4-bromo-N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methylpyrazole-3-carboxamide
SMILESCn1cc(Br)c(C(=O)Nc2ncn(Cc3c(F)cccc3Cl)n2)n1
InChIInChI=1S/C14H11BrClFN6O/c1-22-6-9(15)12(20-22)13(24)19-14-18-7-23(21-14)5-8-10(16)3-2-4-11(8)17/h2-4,6-7H,5H2,1H3,(H,19,21,24)
InChIKeyDZECIBKGRCHAEJ-UHFFFAOYSA-N
XLogP2.87
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.64
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methylpyrazole-3-carboxamide
CID 19262606
N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1,5-dimethyl-4-nitropyrazole-3-carboxamide
CID 19266587
4-chloro-N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-ethylpyrazole-5-carboxamide
CID 19477357
N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-ethyl-3,5-dimethylpyrazole-4-carboxamide
CID 19472204
4-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid
CID 19498650
3-(1,3-benzodioxol-5-yl)-N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1H-pyrazole-5-carboxamide
CID 19513403
4-bromo-1-methyl-N-pyrimidin-2-ylpyrazole-3-carboxamide
CID 19577614
N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(3-methyl-4-nitropyrazol-1-yl)propanamide
CID 19533212
N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(4-iodo-5-methylpyrazol-1-yl)propanamide
CID 19552166
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-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]butanamide
CID 19287405
3-(4-chloro-3-methylpyrazol-1-yl)-N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]propanamide
CID 19544124

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methylpyrazole-3-carboxamide?
The IUPAC name of 4-bromo-N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methylpyrazole-3-carboxamide (CID 19262870) is 4-bromo-N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methylpyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methylpyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methylpyrazole-3-carboxamide is Cn1cc(Br)c(C(=O)Nc2ncn(Cc3c(F)cccc3Cl)n2)n1.
What is the InChIKey of 4-bromo-N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methylpyrazole-3-carboxamide?
The InChIKey is DZECIBKGRCHAEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrClFN6O/c1-22-6-9(15)12(20-22)13(24)19-14-18-7-23(21-14)5-8-10(16)3-2-4-11(8)17/h2-4,6-7H,5H2,1H3,(H,19,21,24).
What are the key properties of 4-bromo-N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methylpyrazole-3-carboxamide?
4-bromo-N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methylpyrazole-3-carboxamide has a molecular weight of 413.64 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 19262870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).