N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide

C14H12N6O4S — CID 17020422

IUPACN-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
SMILESO=C(Nc1nnc(C2CC2)s1)c1ccc(Cn2cc([N+](=O)[O-])cn2)o1
InChIInChI=1S/C14H12N6O4S/c21-12(16-14-18-17-13(25-14)8-1-2-8)11-4-3-10(24-11)7-19-6-9(5-15-19)20(22)23/h3-6,8H,1-2,7H2,(H,16,18,21)
InChIKeyRIXBVGJJWDTDOW-UHFFFAOYSA-N
MW360.36 g/mol
LogP2.41
Rot. Bonds6

About N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide

N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide (PubChem CID 17020422) has the molecular formula C14H12N6O4S and a molecular weight of 360.36 g/mol. Its IUPAC name is N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
PubChem CID17020422
Molecular FormulaC14H12N6O4S
Molecular Weight360.36 g/mol
Exact Mass360.06
IUPAC NameN-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
SMILESO=C(Nc1nnc(C2CC2)s1)c1ccc(Cn2cc([N+](=O)[O-])cn2)o1
InChIInChI=1S/C14H12N6O4S/c21-12(16-14-18-17-13(25-14)8-1-2-8)11-4-3-10(24-11)7-19-6-9(5-15-19)20(22)23/h3-6,8H,1-2,7H2,(H,16,18,21)
InChIKeyRIXBVGJJWDTDOW-UHFFFAOYSA-N
XLogP2.41
TPSA128.98 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.36
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide?
The IUPAC name of N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide (CID 17020422) is N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide.
What is the SMILES notation for N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide?
The canonical SMILES for N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide is O=C(Nc1nnc(C2CC2)s1)c1ccc(Cn2cc([N+](=O)[O-])cn2)o1.
What is the InChIKey of N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide?
The InChIKey is RIXBVGJJWDTDOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N6O4S/c21-12(16-14-18-17-13(25-14)8-1-2-8)11-4-3-10(24-11)7-19-6-9(5-15-19)20(22)23/h3-6,8H,1-2,7H2,(H,16,18,21).
What are the key properties of N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide?
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide has a molecular weight of 360.36 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide is sourced from PubChem (CID 17020422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).