2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]propanamide

C18H20N6O3S — CID 2979206

IUPAC2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]propanamide
SMILESCc1nn(C(C)C(=O)Nc2nnc(CCc3ccccc3)s2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C18H20N6O3S/c1-11-16(24(26)27)12(2)23(22-11)13(3)17(25)19-18-21-20-15(28-18)10-9-14-7-5-4-6-8-14/h4-8,13H,9-10H2,1-3H3,(H,19,21,25)
InChIKeyDASAMEDMBWTXDQ-UHFFFAOYSA-N
MW400.46 g/mol
LogP3.24
Rot. Bonds7

About 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]propanamide

2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]propanamide (PubChem CID 2979206) has the molecular formula C18H20N6O3S and a molecular weight of 400.46 g/mol. Its IUPAC name is 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]propanamide.

Molecular Properties

Compound Name2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]propanamide
PubChem CID2979206
Molecular FormulaC18H20N6O3S
Molecular Weight400.46 g/mol
Exact Mass400.13
IUPAC Name2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]propanamide
SMILESCc1nn(C(C)C(=O)Nc2nnc(CCc3ccccc3)s2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C18H20N6O3S/c1-11-16(24(26)27)12(2)23(22-11)13(3)17(25)19-18-21-20-15(28-18)10-9-14-7-5-4-6-8-14/h4-8,13H,9-10H2,1-3H3,(H,19,21,25)
InChIKeyDASAMEDMBWTXDQ-UHFFFAOYSA-N
XLogP3.24
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4,5-dimethyl-1,3-thiazol-2-yl)propanamide
CID 19528674
(2R)-2-chloro-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 28732473
N-(2,6-dichlorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 19528452
(2R)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2,5-dimethylphenyl)propanamide
CID 1256541
(2S)-2-phenoxy-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 7322515
N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 19528547
(2S)-N-(3-chlorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 823261
N-(3-chloro-2-methylphenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 19528429
(2S)-N-(5-chloro-2-methylphenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 1257265
ethyl 2-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-4,5-dimethylthiophene-3-carboxylate
CID 2978433
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 19528467
(2S)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2,3,4-trifluorophenyl)propanamide
CID 7642049

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]propanamide?
The IUPAC name of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]propanamide (CID 2979206) is 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]propanamide.
What is the SMILES notation for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]propanamide?
The canonical SMILES for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]propanamide is Cc1nn(C(C)C(=O)Nc2nnc(CCc3ccccc3)s2)c(C)c1[N+](=O)[O-].
What is the InChIKey of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]propanamide?
The InChIKey is DASAMEDMBWTXDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O3S/c1-11-16(24(26)27)12(2)23(22-11)13(3)17(25)19-18-21-20-15(28-18)10-9-14-7-5-4-6-8-14/h4-8,13H,9-10H2,1-3H3,(H,19,21,25).
What are the key properties of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]propanamide?
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]propanamide has a molecular weight of 400.46 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]propanamide is sourced from PubChem (CID 2979206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).