2-(methylamino)-N-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]-5-nitrobenzamide

C16H15N5O3S — CID 56555778

IUPAC2-(methylamino)-N-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]-5-nitrobenzamide
SMILESCNc1ccc([N+](=O)[O-])cc1C(=O)Nc1cc(-c2ccc(C)s2)[nH]n1
InChIInChI=1S/C16H15N5O3S/c1-9-3-6-14(25-9)13-8-15(20-19-13)18-16(22)11-7-10(21(23)24)4-5-12(11)17-2/h3-8,17H,1-2H3,(H2,18,19,20,22)
InChIKeySTXHKDVWDDTVCD-UHFFFAOYSA-N
MW357.40 g/mol
LogP3.65
Rot. Bonds5

About 2-(methylamino)-N-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]-5-nitrobenzamide

2-(methylamino)-N-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]-5-nitrobenzamide (PubChem CID 56555778) has the molecular formula C16H15N5O3S and a molecular weight of 357.40 g/mol. Its IUPAC name is 2-(methylamino)-N-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]-5-nitrobenzamide.

Molecular Properties

Compound Name2-(methylamino)-N-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]-5-nitrobenzamide
PubChem CID56555778
Molecular FormulaC16H15N5O3S
Molecular Weight357.40 g/mol
Exact Mass357.09
IUPAC Name2-(methylamino)-N-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]-5-nitrobenzamide
SMILESCNc1ccc([N+](=O)[O-])cc1C(=O)Nc1cc(-c2ccc(C)s2)[nH]n1
InChIInChI=1S/C16H15N5O3S/c1-9-3-6-14(25-9)13-8-15(20-19-13)18-16(22)11-7-10(21(23)24)4-5-12(11)17-2/h3-8,17H,1-2H3,(H2,18,19,20,22)
InChIKeySTXHKDVWDDTVCD-UHFFFAOYSA-N
XLogP3.65
TPSA112.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.40
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]-2-(4-nitrophenyl)sulfanylpropanamide
CID 56555780
2-(methylamino)-N-(1-methylpyrazol-3-yl)-5-nitrobenzamide
CID 16962880
N-(3,5-dimethylphenyl)-2-(methylamino)-5-nitrobenzamide
CID 24531986
2-(methylamino)-5-nitro-N-(1,3,4-thiadiazol-2-yl)benzamide
CID 29369991
N-(2,5-dimethylphenyl)-2-(methylamino)-5-nitrobenzamide
CID 16962982
N-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]pyridine-3-carboxamide
CID 51102512
2-(methylamino)-N-(4-methyl-5-phenyl-1,3-thiazol-2-yl)-5-nitrobenzamide
CID 37201234
N-(4-chloro-2-methylphenyl)-2-(methylamino)-5-nitrobenzamide
CID 16963040
N-(2-chloro-4-methylphenyl)-2-(methylamino)-5-nitrobenzamide
CID 16963066
2-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-5-nitrobenzamide
CID 63818883
2-(methylamino)-N-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]methyl]-5-nitrobenzamide
CID 24532528
3-[(2-methyl-4-nitrobenzoyl)amino]-1H-pyrazole-5-carboxylic acid
CID 64528072

Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-N-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]-5-nitrobenzamide?
The IUPAC name of 2-(methylamino)-N-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]-5-nitrobenzamide (CID 56555778) is 2-(methylamino)-N-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]-5-nitrobenzamide.
What is the SMILES notation for 2-(methylamino)-N-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]-5-nitrobenzamide?
The canonical SMILES for 2-(methylamino)-N-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]-5-nitrobenzamide is CNc1ccc([N+](=O)[O-])cc1C(=O)Nc1cc(-c2ccc(C)s2)[nH]n1.
What is the InChIKey of 2-(methylamino)-N-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]-5-nitrobenzamide?
The InChIKey is STXHKDVWDDTVCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O3S/c1-9-3-6-14(25-9)13-8-15(20-19-13)18-16(22)11-7-10(21(23)24)4-5-12(11)17-2/h3-8,17H,1-2H3,(H2,18,19,20,22).
What are the key properties of 2-(methylamino)-N-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]-5-nitrobenzamide?
2-(methylamino)-N-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]-5-nitrobenzamide has a molecular weight of 357.40 g/mol, XLogP of 3.65, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-N-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]-5-nitrobenzamide is sourced from PubChem (CID 56555778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).