4-[(4-nitropyrazol-1-yl)methyl]-N-(2,3,4,5,6-pentafluorophenyl)thiophene-2-carboxamide

C15H7F5N4O3S — CID 19494908

IUPAC4-[(4-nitropyrazol-1-yl)methyl]-N-(2,3,4,5,6-pentafluorophenyl)thiophene-2-carboxamide
SMILESO=C(Nc1c(F)c(F)c(F)c(F)c1F)c1cc(Cn2cc([N+](=O)[O-])cn2)cs1
InChIInChI=1S/C15H7F5N4O3S/c16-9-10(17)12(19)14(13(20)11(9)18)22-15(25)8-1-6(5-28-8)3-23-4-7(2-21-23)24(26)27/h1-2,4-5H,3H2,(H,22,25)
InChIKeyNRSCXNRYDIAORQ-UHFFFAOYSA-N
MW418.30 g/mol
LogP3.85
Rot. Bonds5

About 4-[(4-nitropyrazol-1-yl)methyl]-N-(2,3,4,5,6-pentafluorophenyl)thiophene-2-carboxamide

4-[(4-nitropyrazol-1-yl)methyl]-N-(2,3,4,5,6-pentafluorophenyl)thiophene-2-carboxamide (PubChem CID 19494908) has the molecular formula C15H7F5N4O3S and a molecular weight of 418.30 g/mol. Its IUPAC name is 4-[(4-nitropyrazol-1-yl)methyl]-N-(2,3,4,5,6-pentafluorophenyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name4-[(4-nitropyrazol-1-yl)methyl]-N-(2,3,4,5,6-pentafluorophenyl)thiophene-2-carboxamide
PubChem CID19494908
Molecular FormulaC15H7F5N4O3S
Molecular Weight418.30 g/mol
Exact Mass418.02
IUPAC Name4-[(4-nitropyrazol-1-yl)methyl]-N-(2,3,4,5,6-pentafluorophenyl)thiophene-2-carboxamide
SMILESO=C(Nc1c(F)c(F)c(F)c(F)c1F)c1cc(Cn2cc([N+](=O)[O-])cn2)cs1
InChIInChI=1S/C15H7F5N4O3S/c16-9-10(17)12(19)14(13(20)11(9)18)22-15(25)8-1-6(5-28-8)3-23-4-7(2-21-23)24(26)27/h1-2,4-5H,3H2,(H,22,25)
InChIKeyNRSCXNRYDIAORQ-UHFFFAOYSA-N
XLogP3.85
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.30
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(4-nitropyrazol-1-yl)methyl]-N-(4-propan-2-ylphenyl)thiophene-2-carboxamide
CID 19494898
N-[4-(difluoromethoxy)phenyl]-4-[(4-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide
CID 19494949
N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(4-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide
CID 19494890
4-[(4-nitropyrazol-1-yl)methyl]-N-(1-propylbenzimidazol-2-yl)thiophene-2-carboxamide
CID 19494936
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-[(4-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide
CID 19494878
N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-4-[(4-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide
CID 19494971
4-[(4-chloropyrazol-1-yl)methyl]-N-(2,6-dichlorophenyl)thiophene-2-carboxamide
CID 19490712
[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-[4-[(4-nitropyrazol-1-yl)methyl]thiophen-2-yl]methanone
CID 19494953
4-[(4-chloropyrazol-1-yl)methyl]-N-(3,5-dichlorophenyl)thiophene-2-carboxamide
CID 19490676
N-(4-chloro-2-fluorophenyl)-4-[(4-nitropyrazol-1-yl)methyl]benzamide
CID 1014836
2-(4-nitropyrazol-1-yl)-N-(2,3,4,5,6-pentafluorophenyl)propanamide
CID 19528793
[3-[(4-nitropyrazol-1-yl)methyl]phenyl]carbamic acid
CID 130338861

Frequently Asked Questions

What is the IUPAC name of 4-[(4-nitropyrazol-1-yl)methyl]-N-(2,3,4,5,6-pentafluorophenyl)thiophene-2-carboxamide?
The IUPAC name of 4-[(4-nitropyrazol-1-yl)methyl]-N-(2,3,4,5,6-pentafluorophenyl)thiophene-2-carboxamide (CID 19494908) is 4-[(4-nitropyrazol-1-yl)methyl]-N-(2,3,4,5,6-pentafluorophenyl)thiophene-2-carboxamide.
What is the SMILES notation for 4-[(4-nitropyrazol-1-yl)methyl]-N-(2,3,4,5,6-pentafluorophenyl)thiophene-2-carboxamide?
The canonical SMILES for 4-[(4-nitropyrazol-1-yl)methyl]-N-(2,3,4,5,6-pentafluorophenyl)thiophene-2-carboxamide is O=C(Nc1c(F)c(F)c(F)c(F)c1F)c1cc(Cn2cc([N+](=O)[O-])cn2)cs1.
What is the InChIKey of 4-[(4-nitropyrazol-1-yl)methyl]-N-(2,3,4,5,6-pentafluorophenyl)thiophene-2-carboxamide?
The InChIKey is NRSCXNRYDIAORQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7F5N4O3S/c16-9-10(17)12(19)14(13(20)11(9)18)22-15(25)8-1-6(5-28-8)3-23-4-7(2-21-23)24(26)27/h1-2,4-5H,3H2,(H,22,25).
What are the key properties of 4-[(4-nitropyrazol-1-yl)methyl]-N-(2,3,4,5,6-pentafluorophenyl)thiophene-2-carboxamide?
4-[(4-nitropyrazol-1-yl)methyl]-N-(2,3,4,5,6-pentafluorophenyl)thiophene-2-carboxamide has a molecular weight of 418.30 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-nitropyrazol-1-yl)methyl]-N-(2,3,4,5,6-pentafluorophenyl)thiophene-2-carboxamide is sourced from PubChem (CID 19494908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).