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

C19H18ClFN8O2S — CID 19585438

IUPACN-[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
SMILESCc1nn(C(C)c2nnc(Nc3ccn(Cc4c(F)cccc4Cl)n3)s2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C19H18ClFN8O2S/c1-10-17(29(30)31)11(2)28(25-10)12(3)18-23-24-19(32-18)22-16-7-8-27(26-16)9-13-14(20)5-4-6-15(13)21/h4-8,12H,9H2,1-3H3,(H,22,24,26)
InChIKeyBUWLCIJUZINXEV-UHFFFAOYSA-N
MW476.93 g/mol
LogP4.65
Rot. Bonds7

About 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

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 (PubChem CID 19585438) has the molecular formula C19H18ClFN8O2S and a molecular weight of 476.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID19585438
Molecular FormulaC19H18ClFN8O2S
Molecular Weight476.93 g/mol
Exact Mass476.09
IUPAC NameN-[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
SMILESCc1nn(C(C)c2nnc(Nc3ccn(Cc4c(F)cccc4Cl)n3)s2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C19H18ClFN8O2S/c1-10-17(29(30)31)11(2)28(25-10)12(3)18-23-24-19(32-18)22-16-7-8-27(26-16)9-13-14(20)5-4-6-15(13)21/h4-8,12H,9H2,1-3H3,(H,22,24,26)
InChIKeyBUWLCIJUZINXEV-UHFFFAOYSA-N
XLogP4.65
TPSA116.59 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.93
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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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
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
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
N-[1-(2-chloro-6-fluorobenzyl)-1H-pyrazol-3-yl]-5-{[3-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}-1,3,4-thiadiazol-2-amine
CID 17024018
N-[1-(2-chlorobenzyl)-1H-pyrazol-3-yl]-5-{[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}-1,3,4-thiadiazol-2-amine
CID 17024188

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nn(C(C)c2nnc(Nc3ccn(Cc4c(F)cccc4Cl)n3)s2)c(C)c1[N+](=O)[O-].
What is the InChIKey of 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?
The InChIKey is BUWLCIJUZINXEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClFN8O2S/c1-10-17(29(30)31)11(2)28(25-10)12(3)18-23-24-19(32-18)22-16-7-8-27(26-16)9-13-14(20)5-4-6-15(13)21/h4-8,12H,9H2,1-3H3,(H,22,24,26).
What are the key properties of 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?
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 has a molecular weight of 476.93 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 19585438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).