N-(4,5-dimethyl-1H-pyrazol-3-yl)-2,3,4,5,6-pentafluorobenzamide

C12H8F5N3O — CID 104620121

IUPACN-(4,5-dimethyl-1H-pyrazol-3-yl)-2,3,4,5,6-pentafluorobenzamide
SMILESCc1[nH]nc(NC(=O)c2c(F)c(F)c(F)c(F)c2F)c1C
InChIInChI=1S/C12H8F5N3O/c1-3-4(2)19-20-11(3)18-12(21)5-6(13)8(15)10(17)9(16)7(5)14/h1-2H3,(H2,18,19,20,21)
InChIKeyLBYZWYWBUNHQRU-UHFFFAOYSA-N
MW305.21 g/mol
LogP2.97
Rot. Bonds2

About N-(4,5-dimethyl-1H-pyrazol-3-yl)-2,3,4,5,6-pentafluorobenzamide

N-(4,5-dimethyl-1H-pyrazol-3-yl)-2,3,4,5,6-pentafluorobenzamide (PubChem CID 104620121) has the molecular formula C12H8F5N3O and a molecular weight of 305.21 g/mol. Its IUPAC name is N-(4,5-dimethyl-1H-pyrazol-3-yl)-2,3,4,5,6-pentafluorobenzamide.

Molecular Properties

Compound NameN-(4,5-dimethyl-1H-pyrazol-3-yl)-2,3,4,5,6-pentafluorobenzamide
PubChem CID104620121
Molecular FormulaC12H8F5N3O
Molecular Weight305.21 g/mol
Exact Mass305.06
IUPAC NameN-(4,5-dimethyl-1H-pyrazol-3-yl)-2,3,4,5,6-pentafluorobenzamide
SMILESCc1[nH]nc(NC(=O)c2c(F)c(F)c(F)c(F)c2F)c1C
InChIInChI=1S/C12H8F5N3O/c1-3-4(2)19-20-11(3)18-12(21)5-6(13)8(15)10(17)9(16)7(5)14/h1-2H3,(H2,18,19,20,21)
InChIKeyLBYZWYWBUNHQRU-UHFFFAOYSA-N
XLogP2.97
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.21
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4,5-dimethyl-1H-pyrazol-3-yl)-2,3,4,5,6-pentafluorobenzamide?
The IUPAC name of N-(4,5-dimethyl-1H-pyrazol-3-yl)-2,3,4,5,6-pentafluorobenzamide (CID 104620121) is N-(4,5-dimethyl-1H-pyrazol-3-yl)-2,3,4,5,6-pentafluorobenzamide.
What is the SMILES notation for N-(4,5-dimethyl-1H-pyrazol-3-yl)-2,3,4,5,6-pentafluorobenzamide?
The canonical SMILES for N-(4,5-dimethyl-1H-pyrazol-3-yl)-2,3,4,5,6-pentafluorobenzamide is Cc1[nH]nc(NC(=O)c2c(F)c(F)c(F)c(F)c2F)c1C.
What is the InChIKey of N-(4,5-dimethyl-1H-pyrazol-3-yl)-2,3,4,5,6-pentafluorobenzamide?
The InChIKey is LBYZWYWBUNHQRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F5N3O/c1-3-4(2)19-20-11(3)18-12(21)5-6(13)8(15)10(17)9(16)7(5)14/h1-2H3,(H2,18,19,20,21).
What are the key properties of N-(4,5-dimethyl-1H-pyrazol-3-yl)-2,3,4,5,6-pentafluorobenzamide?
N-(4,5-dimethyl-1H-pyrazol-3-yl)-2,3,4,5,6-pentafluorobenzamide has a molecular weight of 305.21 g/mol, XLogP of 2.97, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dimethyl-1H-pyrazol-3-yl)-2,3,4,5,6-pentafluorobenzamide is sourced from PubChem (CID 104620121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).