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

C17H17N5O3S — CID 999259

IUPAC1-ethyl-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-nitropyrazole-3-carboxamide
SMILESCCn1cc([N+](=O)[O-])c(C(=O)Nc2nc(-c3ccc(C)cc3)c(C)s2)n1
InChIInChI=1S/C17H17N5O3S/c1-4-21-9-13(22(24)25)15(20-21)16(23)19-17-18-14(11(3)26-17)12-7-5-10(2)6-8-12/h5-9H,4H2,1-3H3,(H,18,19,23)
InChIKeySHCQXJYZKJDEEE-UHFFFAOYSA-N
MW371.42 g/mol
LogP3.80
Rot. Bonds5

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

1-ethyl-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-nitropyrazole-3-carboxamide (PubChem CID 999259) has the molecular formula C17H17N5O3S and a molecular weight of 371.42 g/mol. Its IUPAC name is 1-ethyl-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-nitropyrazole-3-carboxamide.

Molecular Properties

Compound Name1-ethyl-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-nitropyrazole-3-carboxamide
PubChem CID999259
Molecular FormulaC17H17N5O3S
Molecular Weight371.42 g/mol
Exact Mass371.11
IUPAC Name1-ethyl-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-nitropyrazole-3-carboxamide
SMILESCCn1cc([N+](=O)[O-])c(C(=O)Nc2nc(-c3ccc(C)cc3)c(C)s2)n1
InChIInChI=1S/C17H17N5O3S/c1-4-21-9-13(22(24)25)15(20-21)16(23)19-17-18-14(11(3)26-17)12-7-5-10(2)6-8-12/h5-9H,4H2,1-3H3,(H,18,19,23)
InChIKeySHCQXJYZKJDEEE-UHFFFAOYSA-N
XLogP3.80
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 53.80
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-ethyl-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-nitropyrazole-3-carboxamide?
The IUPAC name of 1-ethyl-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-nitropyrazole-3-carboxamide (CID 999259) is 1-ethyl-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-nitropyrazole-3-carboxamide.
What is the SMILES notation for 1-ethyl-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-nitropyrazole-3-carboxamide?
The canonical SMILES for 1-ethyl-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-nitropyrazole-3-carboxamide is CCn1cc([N+](=O)[O-])c(C(=O)Nc2nc(-c3ccc(C)cc3)c(C)s2)n1.
What is the InChIKey of 1-ethyl-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-nitropyrazole-3-carboxamide?
The InChIKey is SHCQXJYZKJDEEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O3S/c1-4-21-9-13(22(24)25)15(20-21)16(23)19-17-18-14(11(3)26-17)12-7-5-10(2)6-8-12/h5-9H,4H2,1-3H3,(H,18,19,23).
What are the key properties of 1-ethyl-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-nitropyrazole-3-carboxamide?
1-ethyl-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-nitropyrazole-3-carboxamide has a molecular weight of 371.42 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-nitropyrazole-3-carboxamide is sourced from PubChem (CID 999259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).