N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-5-[(3,5-dimethylpyrazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine

C18H18ClN7S — CID 17024519

IUPACN-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-5-[(3,5-dimethylpyrazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine
SMILESCc1cc(C)n(Cc2nnc(Nc3ccn(Cc4ccccc4Cl)n3)s2)n1
InChIInChI=1S/C18H18ClN7S/c1-12-9-13(2)26(23-12)11-17-21-22-18(27-17)20-16-7-8-25(24-16)10-14-5-3-4-6-15(14)19/h3-9H,10-11H2,1-2H3,(H,20,22,24)
InChIKeyZYCQUKMHUCEVRE-UHFFFAOYSA-N
MW399.91 g/mol
LogP4.04
Rot. Bonds6

About N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-5-[(3,5-dimethylpyrazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine

N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-5-[(3,5-dimethylpyrazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine (PubChem CID 17024519) has the molecular formula C18H18ClN7S and a molecular weight of 399.91 g/mol. Its IUPAC name is N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-5-[(3,5-dimethylpyrazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-5-[(3,5-dimethylpyrazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine
PubChem CID17024519
Molecular FormulaC18H18ClN7S
Molecular Weight399.91 g/mol
Exact Mass399.10
IUPAC NameN-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-5-[(3,5-dimethylpyrazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine
SMILESCc1cc(C)n(Cc2nnc(Nc3ccn(Cc4ccccc4Cl)n3)s2)n1
InChIInChI=1S/C18H18ClN7S/c1-12-9-13(2)26(23-12)11-17-21-22-18(27-17)20-16-7-8-25(24-16)10-14-5-3-4-6-15(14)19/h3-9H,10-11H2,1-2H3,(H,20,22,24)
InChIKeyZYCQUKMHUCEVRE-UHFFFAOYSA-N
XLogP4.04
TPSA73.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.91
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[1-(2-chloro-6-fluorobenzyl)-1H-pyrazol-3-yl]-5-[1-(3-methyl-1H-pyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine
CID 19584144
5-[(5-azanyl-3-methyl-pyrazol-1-yl)methyl]-~{N}-[1-[(2-chloranyl-6-fluoranyl-phenyl)methyl]pyrazol-3-yl]-1,3,4-thiadiazol-2-amine
CID 132274760
N-{1-[(2-Chloro-6-Fluorophenyl)methyl]-1h-Pyrazol-3-Yl}-5-[(1s)-1-(3-Methyl-1h-Pyrazol-1-Yl)ethyl]-1,3,4-Thiadiazol-2-Amine
CID 46944961
N-[1-(2-chlorobenzyl)-1H-pyrazol-3-yl]-5-{2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethyl}-1,3,4-thiadiazol-2-amine
CID 17024356
N-[1-(2-chloro-6-fluorobenzyl)-1H-pyrazol-3-yl]-5-[(4-chloro-1H-pyrazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine
CID 19585112
N-[1-(2-chloro-6-fluorobenzyl)-1H-pyrazol-3-yl]-5-(1-ethyl-1H-pyrazol-3-yl)-1,3,4-thiadiazol-2-amine
CID 19585285
N-[1-(2,6-dichlorobenzyl)-1H-pyrazol-3-yl]-5-[1-(difluoromethyl)-1H-pyrazol-5-yl]-1,3,4-thiadiazol-2-amine
CID 19585378
5-[(2S)-1-(4-bromopyrazol-1-yl)propan-2-yl]-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-1,3,4-thiadiazol-2-amine
CID 40446396
N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-5-[(1S)-1-(3-methylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine
CID 51388573
5-[(1S)-1-(4-bromopyrazol-1-yl)ethyl]-N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-1,3,4-thiadiazol-2-amine
CID 51388608
1-[1-(4-chlorobenzyl)-1H-pyrazol-3-yl]-3-[1-(4-fluorobenzyl)-3,5-dimethyl-1H-pyrazol-4-yl]thiourea
CID 5199503
N-[1-(2-chloro-6-fluorobenzyl)-1H-pyrazol-3-yl]-5-{[3-(difluoromethyl)-5-methyl-1H-pyrazol-1-yl]methyl}-1,3,4-thiadiazol-2-amine
CID 17023826

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-5-[(3,5-dimethylpyrazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-5-[(3,5-dimethylpyrazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine (CID 17024519) is N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-5-[(3,5-dimethylpyrazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-5-[(3,5-dimethylpyrazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-5-[(3,5-dimethylpyrazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine is Cc1cc(C)n(Cc2nnc(Nc3ccn(Cc4ccccc4Cl)n3)s2)n1.
What is the InChIKey of N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-5-[(3,5-dimethylpyrazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is ZYCQUKMHUCEVRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN7S/c1-12-9-13(2)26(23-12)11-17-21-22-18(27-17)20-16-7-8-25(24-16)10-14-5-3-4-6-15(14)19/h3-9H,10-11H2,1-2H3,(H,20,22,24).
What are the key properties of N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-5-[(3,5-dimethylpyrazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine?
N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-5-[(3,5-dimethylpyrazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 399.91 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-5-[(3,5-dimethylpyrazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 17024519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).