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

C18H16ClFN8O2S — CID 51388393

IUPACN-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[(1S)-1-(4-nitropyrazol-1-yl)propyl]-1,3,4-thiadiazol-2-amine
SMILESCC[C@@H](c1nnc(Nc2ccn(Cc3c(F)cccc3Cl)n2)s1)n1cc([N+](=O)[O-])cn1
InChIInChI=1S/C18H16ClFN8O2S/c1-2-15(27-9-11(8-21-27)28(29)30)17-23-24-18(31-17)22-16-6-7-26(25-16)10-12-13(19)4-3-5-14(12)20/h3-9,15H,2,10H2,1H3,(H,22,24,25)/t15-/m0/s1
InChIKeyTUSRQVSHDZIVAZ-HNNXBMFYSA-N
MW462.90 g/mol
LogP4.42
Rot. Bonds8

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

N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[(1S)-1-(4-nitropyrazol-1-yl)propyl]-1,3,4-thiadiazol-2-amine (PubChem CID 51388393) has the molecular formula C18H16ClFN8O2S and a molecular weight of 462.90 g/mol. Its IUPAC name is N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[(1S)-1-(4-nitropyrazol-1-yl)propyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[(1S)-1-(4-nitropyrazol-1-yl)propyl]-1,3,4-thiadiazol-2-amine
PubChem CID51388393
Molecular FormulaC18H16ClFN8O2S
Molecular Weight462.90 g/mol
Exact Mass462.08
IUPAC NameN-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[(1S)-1-(4-nitropyrazol-1-yl)propyl]-1,3,4-thiadiazol-2-amine
SMILESCC[C@@H](c1nnc(Nc2ccn(Cc3c(F)cccc3Cl)n2)s1)n1cc([N+](=O)[O-])cn1
InChIInChI=1S/C18H16ClFN8O2S/c1-2-15(27-9-11(8-21-27)28(29)30)17-23-24-18(31-17)22-16-6-7-26(25-16)10-12-13(19)4-3-5-14(12)20/h3-9,15H,2,10H2,1H3,(H,22,24,25)/t15-/m0/s1
InChIKeyTUSRQVSHDZIVAZ-HNNXBMFYSA-N
XLogP4.42
TPSA116.59 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.90
LogP ≤ 54.42
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-fluorophenyl)methyl]pyrazol-3-yl]-5-[(1R)-1-(4-nitropyrazol-1-yl)propyl]-1,3,4-thiadiazol-2-amine
CID 51388394
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-[(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-[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-(difluoromethyl)-5-methylpyrazol-3-yl]-1,3,4-thiadiazol-2-amine
CID 17023869
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-[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]-1,2,4-triazol-3-yl]-2-(4-nitropyrazol-1-yl)propanamide
CID 19534215
N-(1-benzylpyrazol-3-yl)-5-[3-[(4-nitropyrazol-1-yl)methyl]phenyl]-1,3,4-thiadiazol-2-amine
CID 17024929
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
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-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]acetamide
CID 1247534

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[(1S)-1-(4-nitropyrazol-1-yl)propyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[(1S)-1-(4-nitropyrazol-1-yl)propyl]-1,3,4-thiadiazol-2-amine (CID 51388393) is N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[(1S)-1-(4-nitropyrazol-1-yl)propyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[(1S)-1-(4-nitropyrazol-1-yl)propyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[(1S)-1-(4-nitropyrazol-1-yl)propyl]-1,3,4-thiadiazol-2-amine is CC[C@@H](c1nnc(Nc2ccn(Cc3c(F)cccc3Cl)n2)s1)n1cc([N+](=O)[O-])cn1.
What is the InChIKey of N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[(1S)-1-(4-nitropyrazol-1-yl)propyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is TUSRQVSHDZIVAZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H16ClFN8O2S/c1-2-15(27-9-11(8-21-27)28(29)30)17-23-24-18(31-17)22-16-6-7-26(25-16)10-12-13(19)4-3-5-14(12)20/h3-9,15H,2,10H2,1H3,(H,22,24,25)/t15-/m0/s1.
What are the key properties of N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[(1S)-1-(4-nitropyrazol-1-yl)propyl]-1,3,4-thiadiazol-2-amine?
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[(1S)-1-(4-nitropyrazol-1-yl)propyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 462.90 g/mol, XLogP of 4.42, 8 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-[(1S)-1-(4-nitropyrazol-1-yl)propyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 51388393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).