2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-[4-(dimethylamino)phenyl]-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone

C21H21N7O3S2 — CID 66488327

IUPAC2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-[4-(dimethylamino)phenyl]-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCN(C)c1ccc(C2CC(c3ccc([N+](=O)[O-])cc3)=NN2C(=O)CSc2nnc(N)s2)cc1
InChIInChI=1S/C21H21N7O3S2/c1-26(2)15-7-5-14(6-8-15)18-11-17(13-3-9-16(10-4-13)28(30)31)25-27(18)19(29)12-32-21-24-23-20(22)33-21/h3-10,18H,11-12H2,1-2H3,(H2,22,23)
InChIKeyBWNVUUTTXKYNHG-UHFFFAOYSA-N
MW483.58 g/mol
LogP3.56
Rot. Bonds7

About 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-[4-(dimethylamino)phenyl]-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone

2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-[4-(dimethylamino)phenyl]-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 66488327) has the molecular formula C21H21N7O3S2 and a molecular weight of 483.58 g/mol. Its IUPAC name is 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-[4-(dimethylamino)phenyl]-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-[4-(dimethylamino)phenyl]-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID66488327
Molecular FormulaC21H21N7O3S2
Molecular Weight483.58 g/mol
Exact Mass483.11
IUPAC Name2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-[4-(dimethylamino)phenyl]-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCN(C)c1ccc(C2CC(c3ccc([N+](=O)[O-])cc3)=NN2C(=O)CSc2nnc(N)s2)cc1
InChIInChI=1S/C21H21N7O3S2/c1-26(2)15-7-5-14(6-8-15)18-11-17(13-3-9-16(10-4-13)28(30)31)25-27(18)19(29)12-32-21-24-23-20(22)33-21/h3-10,18H,11-12H2,1-2H3,(H2,22,23)
InChIKeyBWNVUUTTXKYNHG-UHFFFAOYSA-N
XLogP3.56
TPSA130.85 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.58
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-[4-(dimethylamino)phenyl]-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 66488362
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[5-(4-bromophenyl)-3-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 66489060
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 168510354
4-[(3S)-5-(4-ethylphenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-3-yl]-N,N-dimethylaniline
CID 7441627
4-[5-(4-bromophenyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoate
CID 78429729
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-(4-methoxyphenyl)-5-naphthalen-1-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 66488459
4-[(3R)-3-[4-(dimethylamino)phenyl]-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoate
CID 7058514
4-[(3S)-3-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 97081430
N,N-dimethyl-4-[(3R)-2-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-3-yl]aniline
CID 7194736
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[(3R)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 25351290
2-chloro-1-[3-(3,4-dimethoxyphenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 66488628
2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(3S)-3,5-bis(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 40736828

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-[4-(dimethylamino)phenyl]-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-[4-(dimethylamino)phenyl]-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone (CID 66488327) is 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-[4-(dimethylamino)phenyl]-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-[4-(dimethylamino)phenyl]-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-[4-(dimethylamino)phenyl]-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone is CN(C)c1ccc(C2CC(c3ccc([N+](=O)[O-])cc3)=NN2C(=O)CSc2nnc(N)s2)cc1.
What is the InChIKey of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-[4-(dimethylamino)phenyl]-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is BWNVUUTTXKYNHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7O3S2/c1-26(2)15-7-5-14(6-8-15)18-11-17(13-3-9-16(10-4-13)28(30)31)25-27(18)19(29)12-32-21-24-23-20(22)33-21/h3-10,18H,11-12H2,1-2H3,(H2,22,23).
What are the key properties of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-[4-(dimethylamino)phenyl]-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone?
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-[4-(dimethylamino)phenyl]-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 483.58 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-[4-(dimethylamino)phenyl]-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 66488327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).