1-methyl-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-nitropyrazole-3-carboxamide

C16H15N5O3S — CID 998685

IUPAC1-methyl-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-nitropyrazole-3-carboxamide
SMILESCc1ccc(-c2nc(NC(=O)c3nn(C)cc3[N+](=O)[O-])sc2C)cc1
InChIInChI=1S/C16H15N5O3S/c1-9-4-6-11(7-5-9)13-10(2)25-16(17-13)18-15(22)14-12(21(23)24)8-20(3)19-14/h4-8H,1-3H3,(H,17,18,22)
InChIKeyPBXYGMKBGMKPOV-UHFFFAOYSA-N
MW357.40 g/mol
LogP3.32
Rot. Bonds4

About 1-methyl-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-nitropyrazole-3-carboxamide

1-methyl-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-nitropyrazole-3-carboxamide (PubChem CID 998685) has the molecular formula C16H15N5O3S and a molecular weight of 357.40 g/mol. Its IUPAC name is 1-methyl-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-nitropyrazole-3-carboxamide.

Molecular Properties

Compound Name1-methyl-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-nitropyrazole-3-carboxamide
PubChem CID998685
Molecular FormulaC16H15N5O3S
Molecular Weight357.40 g/mol
Exact Mass357.09
IUPAC Name1-methyl-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-nitropyrazole-3-carboxamide
SMILESCc1ccc(-c2nc(NC(=O)c3nn(C)cc3[N+](=O)[O-])sc2C)cc1
InChIInChI=1S/C16H15N5O3S/c1-9-4-6-11(7-5-9)13-10(2)25-16(17-13)18-15(22)14-12(21(23)24)8-20(3)19-14/h4-8H,1-3H3,(H,17,18,22)
InChIKeyPBXYGMKBGMKPOV-UHFFFAOYSA-N
XLogP3.32
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.40
LogP ≤ 53.32
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 1-methyl-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-nitropyrazole-3-carboxamide?
The IUPAC name of 1-methyl-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-nitropyrazole-3-carboxamide (CID 998685) is 1-methyl-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-nitropyrazole-3-carboxamide.
What is the SMILES notation for 1-methyl-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-nitropyrazole-3-carboxamide?
The canonical SMILES for 1-methyl-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-nitropyrazole-3-carboxamide is Cc1ccc(-c2nc(NC(=O)c3nn(C)cc3[N+](=O)[O-])sc2C)cc1.
What is the InChIKey of 1-methyl-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-nitropyrazole-3-carboxamide?
The InChIKey is PBXYGMKBGMKPOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O3S/c1-9-4-6-11(7-5-9)13-10(2)25-16(17-13)18-15(22)14-12(21(23)24)8-20(3)19-14/h4-8H,1-3H3,(H,17,18,22).
What are the key properties of 1-methyl-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-nitropyrazole-3-carboxamide?
1-methyl-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-nitropyrazole-3-carboxamide has a molecular weight of 357.40 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-nitropyrazole-3-carboxamide is sourced from PubChem (CID 998685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).