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

C18H17ClN8O2S — CID 19585139

IUPACN-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-5-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine
SMILESCc1cc([N+](=O)[O-])nn1CCc1nnc(Nc2ccn(Cc3ccccc3Cl)n2)s1
InChIInChI=1S/C18H17ClN8O2S/c1-12-10-16(27(28)29)24-26(12)9-7-17-21-22-18(30-17)20-15-6-8-25(23-15)11-13-4-2-3-5-14(13)19/h2-6,8,10H,7,9,11H2,1H3,(H,20,22,23)
InChIKeyNBTMDZKVCFJSQM-UHFFFAOYSA-N
MW444.91 g/mol
LogP3.84
Rot. Bonds8

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

N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-5-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine (PubChem CID 19585139) has the molecular formula C18H17ClN8O2S and a molecular weight of 444.91 g/mol. Its IUPAC name is N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-5-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-5-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine
PubChem CID19585139
Molecular FormulaC18H17ClN8O2S
Molecular Weight444.91 g/mol
Exact Mass444.09
IUPAC NameN-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-5-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine
SMILESCc1cc([N+](=O)[O-])nn1CCc1nnc(Nc2ccn(Cc3ccccc3Cl)n2)s1
InChIInChI=1S/C18H17ClN8O2S/c1-12-10-16(27(28)29)24-26(12)9-7-17-21-22-18(30-17)20-15-6-8-25(23-15)11-13-4-2-3-5-14(13)19/h2-6,8,10H,7,9,11H2,1H3,(H,20,22,23)
InChIKeyNBTMDZKVCFJSQM-UHFFFAOYSA-N
XLogP3.84
TPSA116.59 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.91
LogP ≤ 53.84
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-chlorophenyl)methyl]pyrazol-3-yl]-5-[(3,5-dimethylpyrazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine
CID 17024519
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-chlorophenyl)methyl]pyrazol-3-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19285433
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]-5-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine;sulfuric acid
CID 90483055
N-(1-benzylpyrazol-3-yl)-5-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine
CID 19585084
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-chlorophenyl)methyl]pyrazol-3-yl]-5-[1-(5-methylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine
CID 19585354
N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19541814
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
CID 19521270
1-[(2,3-dichlorophenyl)methyl]-5-methyl-3-nitropyrazole
CID 17386070

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-5-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of 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) is N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-5-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-5-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-5-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine is Cc1cc([N+](=O)[O-])nn1CCc1nnc(Nc2ccn(Cc3ccccc3Cl)n2)s1.
What is the InChIKey of N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-5-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is NBTMDZKVCFJSQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN8O2S/c1-12-10-16(27(28)29)24-26(12)9-7-17-21-22-18(30-17)20-15-6-8-25(23-15)11-13-4-2-3-5-14(13)19/h2-6,8,10H,7,9,11H2,1H3,(H,20,22,23).
What are the key properties of N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-5-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine?
N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-5-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 444.91 g/mol, XLogP of 3.84, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-5-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 19585139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).