4-imidazol-1-yl-3-methylsulfanyl-5-(3-nitrophenyl)-1-propan-2-ylpyrazole

C16H17N5O2S — CID 156757010

IUPAC4-imidazol-1-yl-3-methylsulfanyl-5-(3-nitrophenyl)-1-propan-2-ylpyrazole
SMILESCSc1nn(C(C)C)c(-c2cccc([N+](=O)[O-])c2)c1-n1ccnc1
InChIInChI=1S/C16H17N5O2S/c1-11(2)20-14(12-5-4-6-13(9-12)21(22)23)15(16(18-20)24-3)19-8-7-17-10-19/h4-11H,1-3H3
InChIKeyBRLILLHJFWVDFQ-UHFFFAOYSA-N
MW343.41 g/mol
LogP3.95
Rot. Bonds5

About 4-imidazol-1-yl-3-methylsulfanyl-5-(3-nitrophenyl)-1-propan-2-ylpyrazole

4-imidazol-1-yl-3-methylsulfanyl-5-(3-nitrophenyl)-1-propan-2-ylpyrazole (PubChem CID 156757010) has the molecular formula C16H17N5O2S and a molecular weight of 343.41 g/mol. Its IUPAC name is 4-imidazol-1-yl-3-methylsulfanyl-5-(3-nitrophenyl)-1-propan-2-ylpyrazole.

Molecular Properties

Compound Name4-imidazol-1-yl-3-methylsulfanyl-5-(3-nitrophenyl)-1-propan-2-ylpyrazole
PubChem CID156757010
Molecular FormulaC16H17N5O2S
Molecular Weight343.41 g/mol
Exact Mass343.11
IUPAC Name4-imidazol-1-yl-3-methylsulfanyl-5-(3-nitrophenyl)-1-propan-2-ylpyrazole
SMILESCSc1nn(C(C)C)c(-c2cccc([N+](=O)[O-])c2)c1-n1ccnc1
InChIInChI=1S/C16H17N5O2S/c1-11(2)20-14(12-5-4-6-13(9-12)21(22)23)15(16(18-20)24-3)19-8-7-17-10-19/h4-11H,1-3H3
InChIKeyBRLILLHJFWVDFQ-UHFFFAOYSA-N
XLogP3.95
TPSA78.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-imidazol-1-yl-3-methylsulfanyl-5-(3-nitrophenyl)-1-propan-2-ylpyrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,1-dimethoxyethane;4-(3-nitrophenyl)pyridine
CID 139939427
5-(3-nitrophenyl)-2-propan-2-ylpyrazole-3,4-dione
CID 15351127
1-(2-methylpropyl)-2-(3-nitrophenyl)benzimidazole
CID 146024319
4-imidazol-1-yl-3-nitro-N-[1-(3-nitrophenyl)ethyl]benzamide
CID 55877741
1-(2-bromo-4-nitrophenyl)imidazole
CID 1475101
1-(2-methoxy-4-nitrophenyl)imidazole
CID 22459644
nitric acid;4-(3-nitrophenyl)pyridine
CID 71334650
2,3-bis(3-nitrophenyl)quinoxaline
CID 71350595
3-imidazol-1-yl-6-(3-nitrophenoxy)pyridazine
CID 19095563
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-imidazol-1-yl-1-(2-methylphenyl)-3-methylsulfanylpyrazole
CID 156757044
1-[4-[(2S)-3,3-dimethyl-2-(3-nitrophenyl)butoxy]phenyl]imidazole
CID 91469636
5-methyl-7-(3-nitrophenyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine
CID 69132149

Frequently Asked Questions

What is the IUPAC name of 4-imidazol-1-yl-3-methylsulfanyl-5-(3-nitrophenyl)-1-propan-2-ylpyrazole?
The IUPAC name of 4-imidazol-1-yl-3-methylsulfanyl-5-(3-nitrophenyl)-1-propan-2-ylpyrazole (CID 156757010) is 4-imidazol-1-yl-3-methylsulfanyl-5-(3-nitrophenyl)-1-propan-2-ylpyrazole.
What is the SMILES notation for 4-imidazol-1-yl-3-methylsulfanyl-5-(3-nitrophenyl)-1-propan-2-ylpyrazole?
The canonical SMILES for 4-imidazol-1-yl-3-methylsulfanyl-5-(3-nitrophenyl)-1-propan-2-ylpyrazole is CSc1nn(C(C)C)c(-c2cccc([N+](=O)[O-])c2)c1-n1ccnc1.
What is the InChIKey of 4-imidazol-1-yl-3-methylsulfanyl-5-(3-nitrophenyl)-1-propan-2-ylpyrazole?
The InChIKey is BRLILLHJFWVDFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O2S/c1-11(2)20-14(12-5-4-6-13(9-12)21(22)23)15(16(18-20)24-3)19-8-7-17-10-19/h4-11H,1-3H3.
What are the key properties of 4-imidazol-1-yl-3-methylsulfanyl-5-(3-nitrophenyl)-1-propan-2-ylpyrazole?
4-imidazol-1-yl-3-methylsulfanyl-5-(3-nitrophenyl)-1-propan-2-ylpyrazole has a molecular weight of 343.41 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-imidazol-1-yl-3-methylsulfanyl-5-(3-nitrophenyl)-1-propan-2-ylpyrazole is sourced from PubChem (CID 156757010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).