N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]-2-(3-nitropyrazol-1-yl)acetamide

C17H17N5O3S — CID 55768756

IUPACN-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]-2-(3-nitropyrazol-1-yl)acetamide
SMILESCc1nc(-c2ccc(CCNC(=O)Cn3ccc([N+](=O)[O-])n3)cc2)cs1
InChIInChI=1S/C17H17N5O3S/c1-12-19-15(11-26-12)14-4-2-13(3-5-14)6-8-18-17(23)10-21-9-7-16(20-21)22(24)25/h2-5,7,9,11H,6,8,10H2,1H3,(H,18,23)
InChIKeyOGZHNZOIPKWDNZ-UHFFFAOYSA-N
MW371.42 g/mol
LogP2.58
Rot. Bonds7

About N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]-2-(3-nitropyrazol-1-yl)acetamide

N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]-2-(3-nitropyrazol-1-yl)acetamide (PubChem CID 55768756) has the molecular formula C17H17N5O3S and a molecular weight of 371.42 g/mol. Its IUPAC name is N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]-2-(3-nitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]-2-(3-nitropyrazol-1-yl)acetamide
PubChem CID55768756
Molecular FormulaC17H17N5O3S
Molecular Weight371.42 g/mol
Exact Mass371.11
IUPAC NameN-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]-2-(3-nitropyrazol-1-yl)acetamide
SMILESCc1nc(-c2ccc(CCNC(=O)Cn3ccc([N+](=O)[O-])n3)cc2)cs1
InChIInChI=1S/C17H17N5O3S/c1-12-19-15(11-26-12)14-4-2-13(3-5-14)6-8-18-17(23)10-21-9-7-16(20-21)22(24)25/h2-5,7,9,11H,6,8,10H2,1H3,(H,18,23)
InChIKeyOGZHNZOIPKWDNZ-UHFFFAOYSA-N
XLogP2.58
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 52.58
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]-2-(3-nitropyrazol-1-yl)acetamide?
The IUPAC name of N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]-2-(3-nitropyrazol-1-yl)acetamide (CID 55768756) is N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]-2-(3-nitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]-2-(3-nitropyrazol-1-yl)acetamide?
The canonical SMILES for N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]-2-(3-nitropyrazol-1-yl)acetamide is Cc1nc(-c2ccc(CCNC(=O)Cn3ccc([N+](=O)[O-])n3)cc2)cs1.
What is the InChIKey of N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]-2-(3-nitropyrazol-1-yl)acetamide?
The InChIKey is OGZHNZOIPKWDNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O3S/c1-12-19-15(11-26-12)14-4-2-13(3-5-14)6-8-18-17(23)10-21-9-7-16(20-21)22(24)25/h2-5,7,9,11H,6,8,10H2,1H3,(H,18,23).
What are the key properties of N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]-2-(3-nitropyrazol-1-yl)acetamide?
N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]-2-(3-nitropyrazol-1-yl)acetamide has a molecular weight of 371.42 g/mol, XLogP of 2.58, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]-2-(3-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 55768756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).