N-(1-benzylpyrazol-3-yl)-5-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine

C19H20ClN7S — CID 19585084

IUPACN-(1-benzylpyrazol-3-yl)-5-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine
SMILESCc1nn(CCc2nnc(Nc3ccn(Cc4ccccc4)n3)s2)c(C)c1Cl
InChIInChI=1S/C19H20ClN7S/c1-13-18(20)14(2)27(24-13)11-9-17-22-23-19(28-17)21-16-8-10-26(25-16)12-15-6-4-3-5-7-15/h3-8,10H,9,11-12H2,1-2H3,(H,21,23,25)
InChIKeyTYDJIYGVOQCACR-UHFFFAOYSA-N
MW413.94 g/mol
LogP4.24
Rot. Bonds7

About N-(1-benzylpyrazol-3-yl)-5-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine

N-(1-benzylpyrazol-3-yl)-5-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine (PubChem CID 19585084) has the molecular formula C19H20ClN7S and a molecular weight of 413.94 g/mol. Its IUPAC name is N-(1-benzylpyrazol-3-yl)-5-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-(1-benzylpyrazol-3-yl)-5-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine
PubChem CID19585084
Molecular FormulaC19H20ClN7S
Molecular Weight413.94 g/mol
Exact Mass413.12
IUPAC NameN-(1-benzylpyrazol-3-yl)-5-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine
SMILESCc1nn(CCc2nnc(Nc3ccn(Cc4ccccc4)n3)s2)c(C)c1Cl
InChIInChI=1S/C19H20ClN7S/c1-13-18(20)14(2)27(24-13)11-9-17-22-23-19(28-17)21-16-8-10-26(25-16)12-15-6-4-3-5-7-15/h3-8,10H,9,11-12H2,1-2H3,(H,21,23,25)
InChIKeyTYDJIYGVOQCACR-UHFFFAOYSA-N
XLogP4.24
TPSA73.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.94
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(1-benzylpyrazol-3-yl)-5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,3,4-thiadiazol-2-amine
CID 19585322
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-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-5-[2-(4-methylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine
CID 19585279
N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-5-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine
CID 19585139
N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-5-[(3,5-dimethylpyrazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine
CID 17024519
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-(3-nitropyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine
CID 17024332
N-(1-benzylpyrazol-3-yl)-5-[(1R)-1-(4-methylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine
CID 51388442
N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-5-[(3-methyl-4-nitropyrazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine
CID 17024330
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-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-5-(1,5-dimethylpyrazol-3-yl)-1,3,4-thiadiazol-2-amine
CID 19585490
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]propanamide
CID 19285441

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpyrazol-3-yl)-5-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-(1-benzylpyrazol-3-yl)-5-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine (CID 19585084) is N-(1-benzylpyrazol-3-yl)-5-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-(1-benzylpyrazol-3-yl)-5-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-(1-benzylpyrazol-3-yl)-5-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine is Cc1nn(CCc2nnc(Nc3ccn(Cc4ccccc4)n3)s2)c(C)c1Cl.
What is the InChIKey of N-(1-benzylpyrazol-3-yl)-5-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is TYDJIYGVOQCACR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN7S/c1-13-18(20)14(2)27(24-13)11-9-17-22-23-19(28-17)21-16-8-10-26(25-16)12-15-6-4-3-5-7-15/h3-8,10H,9,11-12H2,1-2H3,(H,21,23,25).
What are the key properties of N-(1-benzylpyrazol-3-yl)-5-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine?
N-(1-benzylpyrazol-3-yl)-5-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 413.94 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpyrazol-3-yl)-5-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 19585084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).