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

C17H15ClN8O2S — CID 17024330

IUPACN-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-5-[(3-methyl-4-nitropyrazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine
SMILESCc1nn(Cc2nnc(Nc3ccn(Cc4ccccc4Cl)n3)s2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H15ClN8O2S/c1-11-14(26(27)28)9-25(22-11)10-16-20-21-17(29-16)19-15-6-7-24(23-15)8-12-4-2-3-5-13(12)18/h2-7,9H,8,10H2,1H3,(H,19,21,23)
InChIKeyOMGGAYSQWWWZPV-UHFFFAOYSA-N
MW430.88 g/mol
LogP3.64
Rot. Bonds7

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

N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-5-[(3-methyl-4-nitropyrazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine (PubChem CID 17024330) has the molecular formula C17H15ClN8O2S and a molecular weight of 430.88 g/mol. Its IUPAC name is N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-5-[(3-methyl-4-nitropyrazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-5-[(3-methyl-4-nitropyrazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine
PubChem CID17024330
Molecular FormulaC17H15ClN8O2S
Molecular Weight430.88 g/mol
Exact Mass430.07
IUPAC NameN-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-5-[(3-methyl-4-nitropyrazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine
SMILESCc1nn(Cc2nnc(Nc3ccn(Cc4ccccc4Cl)n3)s2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H15ClN8O2S/c1-11-14(26(27)28)9-25(22-11)10-16-20-21-17(29-16)19-15-6-7-24(23-15)8-12-4-2-3-5-13(12)18/h2-7,9H,8,10H2,1H3,(H,19,21,23)
InChIKeyOMGGAYSQWWWZPV-UHFFFAOYSA-N
XLogP3.64
TPSA116.59 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.88
LogP ≤ 53.64
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-[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-[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-[(3-methylpyrazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine
CID 19584154
N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-5-[1-(5-methylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine
CID 19585354
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-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-benzylpyrazol-3-yl)-5-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine
CID 19585084
N-(1-benzylpyrazol-3-yl)-5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,3,4-thiadiazol-2-amine
CID 19585322
N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-1,3-dimethylpyrazole-4-carboxamide
CID 19285346
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

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-5-[(3-methyl-4-nitropyrazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-5-[(3-methyl-4-nitropyrazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine (CID 17024330) is N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-5-[(3-methyl-4-nitropyrazol-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-methyl-4-nitropyrazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-5-[(3-methyl-4-nitropyrazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine is Cc1nn(Cc2nnc(Nc3ccn(Cc4ccccc4Cl)n3)s2)cc1[N+](=O)[O-].
What is the InChIKey of N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-5-[(3-methyl-4-nitropyrazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is OMGGAYSQWWWZPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN8O2S/c1-11-14(26(27)28)9-25(22-11)10-16-20-21-17(29-16)19-15-6-7-24(23-15)8-12-4-2-3-5-13(12)18/h2-7,9H,8,10H2,1H3,(H,19,21,23).
What are the key properties of N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-5-[(3-methyl-4-nitropyrazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine?
N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-5-[(3-methyl-4-nitropyrazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 430.88 g/mol, XLogP of 3.64, 7 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-[(3-methyl-4-nitropyrazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 17024330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).