N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-2-methylpyrazole-3-carboxamide

C17H14F5N5O — CID 3299137

IUPACN-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-2-methylpyrazole-3-carboxamide
SMILESCc1nn(Cc2c(F)c(F)c(F)c(F)c2F)c(C)c1NC(=O)c1ccnn1C
InChIInChI=1S/C17H14F5N5O/c1-7-16(24-17(28)10-4-5-23-26(10)3)8(2)27(25-7)6-9-11(18)13(20)15(22)14(21)12(9)19/h4-5H,6H2,1-3H3,(H,24,28)
InChIKeyYFIDXHTWERSGPA-UHFFFAOYSA-N
MW399.32 g/mol
LogP3.23
Rot. Bonds4

About N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-2-methylpyrazole-3-carboxamide

N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-2-methylpyrazole-3-carboxamide (PubChem CID 3299137) has the molecular formula C17H14F5N5O and a molecular weight of 399.32 g/mol. Its IUPAC name is N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-2-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-2-methylpyrazole-3-carboxamide
PubChem CID3299137
Molecular FormulaC17H14F5N5O
Molecular Weight399.32 g/mol
Exact Mass399.11
IUPAC NameN-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-2-methylpyrazole-3-carboxamide
SMILESCc1nn(Cc2c(F)c(F)c(F)c(F)c2F)c(C)c1NC(=O)c1ccnn1C
InChIInChI=1S/C17H14F5N5O/c1-7-16(24-17(28)10-4-5-23-26(10)3)8(2)27(25-7)6-9-11(18)13(20)15(22)14(21)12(9)19/h4-5H,6H2,1-3H3,(H,24,28)
InChIKeyYFIDXHTWERSGPA-UHFFFAOYSA-N
XLogP3.23
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.32
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-2-methylpyrazole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-2-methylpyrazole-3-carboxamide?
The IUPAC name of N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-2-methylpyrazole-3-carboxamide (CID 3299137) is N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-2-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-2-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-2-methylpyrazole-3-carboxamide is Cc1nn(Cc2c(F)c(F)c(F)c(F)c2F)c(C)c1NC(=O)c1ccnn1C.
What is the InChIKey of N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-2-methylpyrazole-3-carboxamide?
The InChIKey is YFIDXHTWERSGPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F5N5O/c1-7-16(24-17(28)10-4-5-23-26(10)3)8(2)27(25-7)6-9-11(18)13(20)15(22)14(21)12(9)19/h4-5H,6H2,1-3H3,(H,24,28).
What are the key properties of N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-2-methylpyrazole-3-carboxamide?
N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-2-methylpyrazole-3-carboxamide has a molecular weight of 399.32 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-2-methylpyrazole-3-carboxamide is sourced from PubChem (CID 3299137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).