N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-5-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine

C17H14Cl2N8O2S — CID 17024206

IUPACN-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-5-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine
SMILESCc1cc([N+](=O)[O-])nn1Cc1nnc(Nc2ccn(Cc3c(Cl)cccc3Cl)n2)s1
InChIInChI=1S/C17H14Cl2N8O2S/c1-10-7-15(27(28)29)24-26(10)9-16-21-22-17(30-16)20-14-5-6-25(23-14)8-11-12(18)3-2-4-13(11)19/h2-7H,8-9H2,1H3,(H,20,22,23)
InChIKeyFDKJPGUZGVQHRE-UHFFFAOYSA-N
MW465.33 g/mol
LogP4.29
Rot. Bonds7

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

N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-5-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine (PubChem CID 17024206) has the molecular formula C17H14Cl2N8O2S and a molecular weight of 465.33 g/mol. Its IUPAC name is N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-5-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-5-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine
PubChem CID17024206
Molecular FormulaC17H14Cl2N8O2S
Molecular Weight465.33 g/mol
Exact Mass464.03
IUPAC NameN-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-5-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine
SMILESCc1cc([N+](=O)[O-])nn1Cc1nnc(Nc2ccn(Cc3c(Cl)cccc3Cl)n2)s1
InChIInChI=1S/C17H14Cl2N8O2S/c1-10-7-15(27(28)29)24-26(10)9-16-21-22-17(30-16)20-14-5-6-25(23-14)8-11-12(18)3-2-4-13(11)19/h2-7H,8-9H2,1H3,(H,20,22,23)
InChIKeyFDKJPGUZGVQHRE-UHFFFAOYSA-N
XLogP4.29
TPSA116.59 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.33
LogP ≤ 54.29
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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Frequently Asked Questions

What is the IUPAC name of N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-5-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-5-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine (CID 17024206) is N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-5-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-5-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-5-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine is Cc1cc([N+](=O)[O-])nn1Cc1nnc(Nc2ccn(Cc3c(Cl)cccc3Cl)n2)s1.
What is the InChIKey of N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-5-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is FDKJPGUZGVQHRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2N8O2S/c1-10-7-15(27(28)29)24-26(10)9-16-21-22-17(30-16)20-14-5-6-25(23-14)8-11-12(18)3-2-4-13(11)19/h2-7H,8-9H2,1H3,(H,20,22,23).
What are the key properties of N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-5-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine?
N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-5-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 465.33 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-5-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 17024206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).