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

C16H14FN5O4S — CID 19276980

IUPACN-(4,5-dimethyl-1,3-thiazol-2-yl)-1-[(5-fluoro-2-nitrophenoxy)methyl]pyrazole-3-carboxamide
SMILESCc1nc(NC(=O)c2ccn(COc3cc(F)ccc3[N+](=O)[O-])n2)sc1C
InChIInChI=1S/C16H14FN5O4S/c1-9-10(2)27-16(18-9)19-15(23)12-5-6-21(20-12)8-26-14-7-11(17)3-4-13(14)22(24)25/h3-7H,8H2,1-2H3,(H,18,19,23)
InChIKeyJREVRFAHUWEUAR-UHFFFAOYSA-N
MW391.38 g/mol
LogP3.29
Rot. Bonds6

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

N-(4,5-dimethyl-1,3-thiazol-2-yl)-1-[(5-fluoro-2-nitrophenoxy)methyl]pyrazole-3-carboxamide (PubChem CID 19276980) has the molecular formula C16H14FN5O4S and a molecular weight of 391.38 g/mol. Its IUPAC name is N-(4,5-dimethyl-1,3-thiazol-2-yl)-1-[(5-fluoro-2-nitrophenoxy)methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(4,5-dimethyl-1,3-thiazol-2-yl)-1-[(5-fluoro-2-nitrophenoxy)methyl]pyrazole-3-carboxamide
PubChem CID19276980
Molecular FormulaC16H14FN5O4S
Molecular Weight391.38 g/mol
Exact Mass391.08
IUPAC NameN-(4,5-dimethyl-1,3-thiazol-2-yl)-1-[(5-fluoro-2-nitrophenoxy)methyl]pyrazole-3-carboxamide
SMILESCc1nc(NC(=O)c2ccn(COc3cc(F)ccc3[N+](=O)[O-])n2)sc1C
InChIInChI=1S/C16H14FN5O4S/c1-9-10(2)27-16(18-9)19-15(23)12-5-6-21(20-12)8-26-14-7-11(17)3-4-13(14)22(24)25/h3-7H,8H2,1-2H3,(H,18,19,23)
InChIKeyJREVRFAHUWEUAR-UHFFFAOYSA-N
XLogP3.29
TPSA112.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.38
LogP ≤ 53.29
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-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 19274179
1-[(5-fluoro-2-nitrophenoxy)methyl]-N-propan-2-ylpyrazole-3-carboxamide
CID 19280550
1-[(5-fluoro-2-nitrophenoxy)methyl]-N-(2-nitrophenyl)pyrazole-3-carboxamide
CID 19280590
N-(1-ethyl-5-methylpyrazol-4-yl)-1-[(5-fluoro-2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 19276936
diethyl 5-[[1-[(5-fluoro-2-nitrophenoxy)methyl]pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19280469
N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-1-[(5-fluoro-2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 19280441
N-[1-[(2,4-dimethylphenoxy)methyl]pyrazol-4-yl]-1-[(5-fluoro-2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 19276974
1-[(5-fluoro-2-nitrophenoxy)methyl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrazole-3-carboxamide
CID 19280463
N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-1-[(5-fluoro-2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 19276883
1-[(5-fluoro-2-nitrophenoxy)methyl]-N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]pyrazole-3-carboxamide
CID 19280585
1-[(5-fluoro-2-nitrophenoxy)methyl]-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]pyrazole-3-carboxamide
CID 19280562
1-[(5-methyl-2-nitrophenoxy)methyl]pyrazole-3-carbohydrazide
CID 19618722

Frequently Asked Questions

What is the IUPAC name of N-(4,5-dimethyl-1,3-thiazol-2-yl)-1-[(5-fluoro-2-nitrophenoxy)methyl]pyrazole-3-carboxamide?
The IUPAC name of N-(4,5-dimethyl-1,3-thiazol-2-yl)-1-[(5-fluoro-2-nitrophenoxy)methyl]pyrazole-3-carboxamide (CID 19276980) is N-(4,5-dimethyl-1,3-thiazol-2-yl)-1-[(5-fluoro-2-nitrophenoxy)methyl]pyrazole-3-carboxamide.
What is the SMILES notation for N-(4,5-dimethyl-1,3-thiazol-2-yl)-1-[(5-fluoro-2-nitrophenoxy)methyl]pyrazole-3-carboxamide?
The canonical SMILES for N-(4,5-dimethyl-1,3-thiazol-2-yl)-1-[(5-fluoro-2-nitrophenoxy)methyl]pyrazole-3-carboxamide is Cc1nc(NC(=O)c2ccn(COc3cc(F)ccc3[N+](=O)[O-])n2)sc1C.
What is the InChIKey of N-(4,5-dimethyl-1,3-thiazol-2-yl)-1-[(5-fluoro-2-nitrophenoxy)methyl]pyrazole-3-carboxamide?
The InChIKey is JREVRFAHUWEUAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN5O4S/c1-9-10(2)27-16(18-9)19-15(23)12-5-6-21(20-12)8-26-14-7-11(17)3-4-13(14)22(24)25/h3-7H,8H2,1-2H3,(H,18,19,23).
What are the key properties of N-(4,5-dimethyl-1,3-thiazol-2-yl)-1-[(5-fluoro-2-nitrophenoxy)methyl]pyrazole-3-carboxamide?
N-(4,5-dimethyl-1,3-thiazol-2-yl)-1-[(5-fluoro-2-nitrophenoxy)methyl]pyrazole-3-carboxamide has a molecular weight of 391.38 g/mol, XLogP of 3.29, 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-[(5-fluoro-2-nitrophenoxy)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19276980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).