N-[3-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-1-methylpyrazol-5-yl]-2-nitrobenzamide

C21H17N5O4S — CID 51701051

IUPACN-[3-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-1-methylpyrazol-5-yl]-2-nitrobenzamide
SMILESCOc1cccc(-c2csc(-c3cc(NC(=O)c4ccccc4[N+](=O)[O-])n(C)n3)n2)c1
InChIInChI=1S/C21H17N5O4S/c1-25-19(23-20(27)15-8-3-4-9-18(15)26(28)29)11-16(24-25)21-22-17(12-31-21)13-6-5-7-14(10-13)30-2/h3-12H,1-2H3,(H,23,27)
InChIKeyLCUJTCVOBWXTFQ-UHFFFAOYSA-N
MW435.47 g/mol
LogP4.38
Rot. Bonds6

About N-[3-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-1-methylpyrazol-5-yl]-2-nitrobenzamide

N-[3-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-1-methylpyrazol-5-yl]-2-nitrobenzamide (PubChem CID 51701051) has the molecular formula C21H17N5O4S and a molecular weight of 435.47 g/mol. Its IUPAC name is N-[3-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-1-methylpyrazol-5-yl]-2-nitrobenzamide.

Molecular Properties

Compound NameN-[3-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-1-methylpyrazol-5-yl]-2-nitrobenzamide
PubChem CID51701051
Molecular FormulaC21H17N5O4S
Molecular Weight435.47 g/mol
Exact Mass435.10
IUPAC NameN-[3-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-1-methylpyrazol-5-yl]-2-nitrobenzamide
SMILESCOc1cccc(-c2csc(-c3cc(NC(=O)c4ccccc4[N+](=O)[O-])n(C)n3)n2)c1
InChIInChI=1S/C21H17N5O4S/c1-25-19(23-20(27)15-8-3-4-9-18(15)26(28)29)11-16(24-25)21-22-17(12-31-21)13-6-5-7-14(10-13)30-2/h3-12H,1-2H3,(H,23,27)
InChIKeyLCUJTCVOBWXTFQ-UHFFFAOYSA-N
XLogP4.38
TPSA112.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.47
LogP ≤ 54.38
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

N-[5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)pyrazol-3-yl]-2-nitrobenzamide
CID 25281523
N-[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]thiadiazole-4-carboxamide
CID 75394492
N-[4-(furan-2-yl)-1,3-thiazol-2-yl]-3-(3-methoxyphenyl)-1-methylpyrazole-5-carboxamide
CID 121089476
2-(3-methoxyphenyl)-4-(3-nitrophenyl)-1,3-thiazole
CID 8963369
2-chloro-N-[2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-5-methylpyrazol-3-yl]benzamide
CID 25281972
6-chloro-N-[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]quinoline-7-carboxamide
CID 155287780
N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-nitrobenzamide
CID 4200583
2-methyl-3-nitro-N-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]benzamide
CID 108727476
2-(aminomethyl)-N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 110452105
5-methoxy-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-nitrobenzamide
CID 47846073
N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-2-nitrobenzenesulfonamide
CID 19203710
N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-nitrobenzamide
CID 8801401

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-1-methylpyrazol-5-yl]-2-nitrobenzamide?
The IUPAC name of N-[3-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-1-methylpyrazol-5-yl]-2-nitrobenzamide (CID 51701051) is N-[3-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-1-methylpyrazol-5-yl]-2-nitrobenzamide.
What is the SMILES notation for N-[3-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-1-methylpyrazol-5-yl]-2-nitrobenzamide?
The canonical SMILES for N-[3-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-1-methylpyrazol-5-yl]-2-nitrobenzamide is COc1cccc(-c2csc(-c3cc(NC(=O)c4ccccc4[N+](=O)[O-])n(C)n3)n2)c1.
What is the InChIKey of N-[3-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-1-methylpyrazol-5-yl]-2-nitrobenzamide?
The InChIKey is LCUJTCVOBWXTFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O4S/c1-25-19(23-20(27)15-8-3-4-9-18(15)26(28)29)11-16(24-25)21-22-17(12-31-21)13-6-5-7-14(10-13)30-2/h3-12H,1-2H3,(H,23,27).
What are the key properties of N-[3-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-1-methylpyrazol-5-yl]-2-nitrobenzamide?
N-[3-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-1-methylpyrazol-5-yl]-2-nitrobenzamide has a molecular weight of 435.47 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-1-methylpyrazol-5-yl]-2-nitrobenzamide is sourced from PubChem (CID 51701051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).