5-(4-bromo-1,5-dimethylpyrazol-3-yl)-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-1,3,4-thiadiazol-2-amine

C17H14BrClFN7S — CID 19584145

IUPAC5-(4-bromo-1,5-dimethylpyrazol-3-yl)-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-1,3,4-thiadiazol-2-amine
SMILESCc1c(Br)c(-c2nnc(Nc3ccn(Cc4c(F)cccc4Cl)n3)s2)nn1C
InChIInChI=1S/C17H14BrClFN7S/c1-9-14(18)15(25-26(9)2)16-22-23-17(28-16)21-13-6-7-27(24-13)8-10-11(19)4-3-5-12(10)20/h3-7H,8H2,1-2H3,(H,21,23,24)
InChIKeyMCMFQMRSZHIAKO-UHFFFAOYSA-N
MW482.77 g/mol
LogP4.79
Rot. Bonds5

About 5-(4-bromo-1,5-dimethylpyrazol-3-yl)-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-1,3,4-thiadiazol-2-amine

5-(4-bromo-1,5-dimethylpyrazol-3-yl)-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-1,3,4-thiadiazol-2-amine (PubChem CID 19584145) has the molecular formula C17H14BrClFN7S and a molecular weight of 482.77 g/mol. Its IUPAC name is 5-(4-bromo-1,5-dimethylpyrazol-3-yl)-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-(4-bromo-1,5-dimethylpyrazol-3-yl)-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-1,3,4-thiadiazol-2-amine
PubChem CID19584145
Molecular FormulaC17H14BrClFN7S
Molecular Weight482.77 g/mol
Exact Mass480.99
IUPAC Name5-(4-bromo-1,5-dimethylpyrazol-3-yl)-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-1,3,4-thiadiazol-2-amine
SMILESCc1c(Br)c(-c2nnc(Nc3ccn(Cc4c(F)cccc4Cl)n3)s2)nn1C
InChIInChI=1S/C17H14BrClFN7S/c1-9-14(18)15(25-26(9)2)16-22-23-17(28-16)21-13-6-7-27(24-13)8-10-11(19)4-3-5-12(10)20/h3-7H,8H2,1-2H3,(H,21,23,24)
InChIKeyMCMFQMRSZHIAKO-UHFFFAOYSA-N
XLogP4.79
TPSA73.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.77
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-5-(1,5-dimethylpyrazol-3-yl)-1,3,4-thiadiazol-2-amine
CID 19585490
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[(3-methylpyrazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine
CID 19584154
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[1-(difluoromethyl)-5-methylpyrazol-3-yl]-1,3,4-thiadiazol-2-amine
CID 17023869
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-1,3,4-thiadiazol-2-amine
CID 46945954
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[1-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine
CID 19585438
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine;sulfuric acid
CID 90483055
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[(2S)-1-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-2-yl]-1,3,4-thiadiazol-2-amine
CID 51388487
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[(3S)-1-methylsulfonylpiperidin-3-yl]-1,3,4-thiadiazol-2-amine
CID 51388422
N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-5-[(3,5-dimethylpyrazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine
CID 19585392
N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-5-[2-(4-methylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine
CID 19585279
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]acetamide
CID 1247534
1,3-bis[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19395194

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromo-1,5-dimethylpyrazol-3-yl)-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-(4-bromo-1,5-dimethylpyrazol-3-yl)-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-1,3,4-thiadiazol-2-amine (CID 19584145) is 5-(4-bromo-1,5-dimethylpyrazol-3-yl)-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-(4-bromo-1,5-dimethylpyrazol-3-yl)-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-(4-bromo-1,5-dimethylpyrazol-3-yl)-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-1,3,4-thiadiazol-2-amine is Cc1c(Br)c(-c2nnc(Nc3ccn(Cc4c(F)cccc4Cl)n3)s2)nn1C.
What is the InChIKey of 5-(4-bromo-1,5-dimethylpyrazol-3-yl)-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-1,3,4-thiadiazol-2-amine?
The InChIKey is MCMFQMRSZHIAKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrClFN7S/c1-9-14(18)15(25-26(9)2)16-22-23-17(28-16)21-13-6-7-27(24-13)8-10-11(19)4-3-5-12(10)20/h3-7H,8H2,1-2H3,(H,21,23,24).
What are the key properties of 5-(4-bromo-1,5-dimethylpyrazol-3-yl)-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-1,3,4-thiadiazol-2-amine?
5-(4-bromo-1,5-dimethylpyrazol-3-yl)-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-1,3,4-thiadiazol-2-amine has a molecular weight of 482.77 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromo-1,5-dimethylpyrazol-3-yl)-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 19584145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).