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

C22H18N8O2S — CID 17024929

IUPACN-(1-benzylpyrazol-3-yl)-5-[3-[(4-nitropyrazol-1-yl)methyl]phenyl]-1,3,4-thiadiazol-2-amine
SMILESO=[N+]([O-])c1cnn(Cc2cccc(-c3nnc(Nc4ccn(Cc5ccccc5)n4)s3)c2)c1
InChIInChI=1S/C22H18N8O2S/c31-30(32)19-12-23-29(15-19)14-17-7-4-8-18(11-17)21-25-26-22(33-21)24-20-9-10-28(27-20)13-16-5-2-1-3-6-16/h1-12,15H,13-14H2,(H,24,26,27)
InChIKeyFUWICUIEQZQQOG-UHFFFAOYSA-N
MW458.51 g/mol
LogP4.35
Rot. Bonds8

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

N-(1-benzylpyrazol-3-yl)-5-[3-[(4-nitropyrazol-1-yl)methyl]phenyl]-1,3,4-thiadiazol-2-amine (PubChem CID 17024929) has the molecular formula C22H18N8O2S and a molecular weight of 458.51 g/mol. Its IUPAC name is N-(1-benzylpyrazol-3-yl)-5-[3-[(4-nitropyrazol-1-yl)methyl]phenyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-(1-benzylpyrazol-3-yl)-5-[3-[(4-nitropyrazol-1-yl)methyl]phenyl]-1,3,4-thiadiazol-2-amine
PubChem CID17024929
Molecular FormulaC22H18N8O2S
Molecular Weight458.51 g/mol
Exact Mass458.13
IUPAC NameN-(1-benzylpyrazol-3-yl)-5-[3-[(4-nitropyrazol-1-yl)methyl]phenyl]-1,3,4-thiadiazol-2-amine
SMILESO=[N+]([O-])c1cnn(Cc2cccc(-c3nnc(Nc4ccn(Cc5ccccc5)n4)s3)c2)c1
InChIInChI=1S/C22H18N8O2S/c31-30(32)19-12-23-29(15-19)14-17-7-4-8-18(11-17)21-25-26-22(33-21)24-20-9-10-28(27-20)13-16-5-2-1-3-6-16/h1-12,15H,13-14H2,(H,24,26,27)
InChIKeyFUWICUIEQZQQOG-UHFFFAOYSA-N
XLogP4.35
TPSA116.59 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 54.35
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

1-[(3-methylphenyl)methyl]-4-nitropyrazole
CID 4581447
[3-[(4-nitropyrazol-1-yl)methyl]phenyl]carbamic acid
CID 130338861
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
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-benzylpyrazol-3-yl)-5-[(1R)-1-(4-methylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine
CID 51388442
N-(1-benzylpyrazol-3-yl)-5-[(1S)-1-(4-bromopyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine
CID 51388461
N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-5-[(3-methyl-4-nitropyrazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine
CID 17024330
2-nitro-4-[(4-nitropyrazol-1-yl)methyl]aniline
CID 55046334
3-[(4-nitropyrazol-1-yl)methyl]pyridine
CID 167777500
N-(1-benzylpyrazol-3-yl)-5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,3,4-thiadiazol-2-amine
CID 19585322
2-chloro-4-[(4-nitropyrazol-1-yl)methyl]pyridine
CID 62300486
2-[(4-nitropyrazol-1-yl)methyl]-5-phenyl-1,3,4-oxadiazole
CID 19542358

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpyrazol-3-yl)-5-[3-[(4-nitropyrazol-1-yl)methyl]phenyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-(1-benzylpyrazol-3-yl)-5-[3-[(4-nitropyrazol-1-yl)methyl]phenyl]-1,3,4-thiadiazol-2-amine (CID 17024929) is N-(1-benzylpyrazol-3-yl)-5-[3-[(4-nitropyrazol-1-yl)methyl]phenyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-(1-benzylpyrazol-3-yl)-5-[3-[(4-nitropyrazol-1-yl)methyl]phenyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-(1-benzylpyrazol-3-yl)-5-[3-[(4-nitropyrazol-1-yl)methyl]phenyl]-1,3,4-thiadiazol-2-amine is O=[N+]([O-])c1cnn(Cc2cccc(-c3nnc(Nc4ccn(Cc5ccccc5)n4)s3)c2)c1.
What is the InChIKey of N-(1-benzylpyrazol-3-yl)-5-[3-[(4-nitropyrazol-1-yl)methyl]phenyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is FUWICUIEQZQQOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N8O2S/c31-30(32)19-12-23-29(15-19)14-17-7-4-8-18(11-17)21-25-26-22(33-21)24-20-9-10-28(27-20)13-16-5-2-1-3-6-16/h1-12,15H,13-14H2,(H,24,26,27).
What are the key properties of N-(1-benzylpyrazol-3-yl)-5-[3-[(4-nitropyrazol-1-yl)methyl]phenyl]-1,3,4-thiadiazol-2-amine?
N-(1-benzylpyrazol-3-yl)-5-[3-[(4-nitropyrazol-1-yl)methyl]phenyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 458.51 g/mol, XLogP of 4.35, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpyrazol-3-yl)-5-[3-[(4-nitropyrazol-1-yl)methyl]phenyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 17024929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).