N-(4,5-dimethyl-1,3-thiazol-2-yl)-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide

C16H15N5O4S — CID 19274179

IUPACN-(4,5-dimethyl-1,3-thiazol-2-yl)-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
SMILESCc1nc(NC(=O)c2ccn(COc3ccccc3[N+](=O)[O-])n2)sc1C
InChIInChI=1S/C16H15N5O4S/c1-10-11(2)26-16(17-10)18-15(22)12-7-8-20(19-12)9-25-14-6-4-3-5-13(14)21(23)24/h3-8H,9H2,1-2H3,(H,17,18,22)
InChIKeyAFTLHZQOBIAPCC-UHFFFAOYSA-N
MW373.39 g/mol
LogP3.15
Rot. Bonds6

About N-(4,5-dimethyl-1,3-thiazol-2-yl)-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide

N-(4,5-dimethyl-1,3-thiazol-2-yl)-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide (PubChem CID 19274179) has the molecular formula C16H15N5O4S and a molecular weight of 373.39 g/mol. Its IUPAC name is N-(4,5-dimethyl-1,3-thiazol-2-yl)-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(4,5-dimethyl-1,3-thiazol-2-yl)-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
PubChem CID19274179
Molecular FormulaC16H15N5O4S
Molecular Weight373.39 g/mol
Exact Mass373.08
IUPAC NameN-(4,5-dimethyl-1,3-thiazol-2-yl)-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
SMILESCc1nc(NC(=O)c2ccn(COc3ccccc3[N+](=O)[O-])n2)sc1C
InChIInChI=1S/C16H15N5O4S/c1-10-11(2)26-16(17-10)18-15(22)12-7-8-20(19-12)9-25-14-6-4-3-5-13(14)21(23)24/h3-8H,9H2,1-2H3,(H,17,18,22)
InChIKeyAFTLHZQOBIAPCC-UHFFFAOYSA-N
XLogP3.15
TPSA112.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.39
LogP ≤ 53.15
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-(4,5-dimethyl-1,3-thiazol-2-yl)-1-[(5-fluoro-2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 19276980
N-ethyl-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 19274189
1-[(2-nitrophenoxy)methyl]-N-propan-2-ylpyrazole-3-carboxamide
CID 19274039
N-(4,5-dimethyl-1,3-thiazol-2-yl)-1-[(4-phenylphenoxy)methyl]pyrazole-3-carboxamide
CID 19273587
1-[(2-nitrophenoxy)methyl]-N-(4-nitrophenyl)pyrazole-3-carboxamide
CID 19273936
N-(2,4-dimethylphenyl)-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 4776757
N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 19338090
1-[(2-nitrophenoxy)methyl]-N-(2,3,5,6-tetrafluorophenyl)pyrazole-3-carboxamide
CID 19273935
N-[(1-ethylpyrazol-3-yl)methyl]-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 19274122
N-(3-hydroxyphenyl)-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 19279547
N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 19273946
N-(1-benzyl-1,2,4-triazol-3-yl)-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 19274133

Frequently Asked Questions

What is the IUPAC name of N-(4,5-dimethyl-1,3-thiazol-2-yl)-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide?
The IUPAC name of N-(4,5-dimethyl-1,3-thiazol-2-yl)-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide (CID 19274179) is N-(4,5-dimethyl-1,3-thiazol-2-yl)-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide.
What is the SMILES notation for N-(4,5-dimethyl-1,3-thiazol-2-yl)-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide?
The canonical SMILES for N-(4,5-dimethyl-1,3-thiazol-2-yl)-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide is Cc1nc(NC(=O)c2ccn(COc3ccccc3[N+](=O)[O-])n2)sc1C.
What is the InChIKey of N-(4,5-dimethyl-1,3-thiazol-2-yl)-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide?
The InChIKey is AFTLHZQOBIAPCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O4S/c1-10-11(2)26-16(17-10)18-15(22)12-7-8-20(19-12)9-25-14-6-4-3-5-13(14)21(23)24/h3-8H,9H2,1-2H3,(H,17,18,22).
What are the key properties of N-(4,5-dimethyl-1,3-thiazol-2-yl)-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide?
N-(4,5-dimethyl-1,3-thiazol-2-yl)-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide has a molecular weight of 373.39 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dimethyl-1,3-thiazol-2-yl)-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19274179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).