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

C18H16F5N5O — CID 19401965

IUPACN-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-1-ethylpyrazole-4-carboxamide
SMILESCCn1cc(C(=O)Nc2c(C)nn(Cc3c(F)c(F)c(F)c(F)c3F)c2C)cn1
InChIInChI=1S/C18H16F5N5O/c1-4-27-6-10(5-24-27)18(29)25-17-8(2)26-28(9(17)3)7-11-12(19)14(21)16(23)15(22)13(11)20/h5-6H,4,7H2,1-3H3,(H,25,29)
InChIKeyRFCJGNVZVKQKKQ-UHFFFAOYSA-N
MW413.35 g/mol
LogP3.71
Rot. Bonds5

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

N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-1-ethylpyrazole-4-carboxamide (PubChem CID 19401965) has the molecular formula C18H16F5N5O and a molecular weight of 413.35 g/mol. Its IUPAC name is N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-1-ethylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-1-ethylpyrazole-4-carboxamide
PubChem CID19401965
Molecular FormulaC18H16F5N5O
Molecular Weight413.35 g/mol
Exact Mass413.13
IUPAC NameN-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-1-ethylpyrazole-4-carboxamide
SMILESCCn1cc(C(=O)Nc2c(C)nn(Cc3c(F)c(F)c(F)c(F)c3F)c2C)cn1
InChIInChI=1S/C18H16F5N5O/c1-4-27-6-10(5-24-27)18(29)25-17-8(2)26-28(9(17)3)7-11-12(19)14(21)16(23)15(22)13(11)20/h5-6H,4,7H2,1-3H3,(H,25,29)
InChIKeyRFCJGNVZVKQKKQ-UHFFFAOYSA-N
XLogP3.71
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.35
LogP ≤ 53.71
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'}

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Related Compounds

N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-3-fluorobenzamide
CID 19401987
2-(4-chloropyrazol-1-yl)-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]acetamide
CID 19402137
N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-3,5-dimethoxybenzamide
CID 19402023
4-bromo-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-1-methylpyrazole-3-carboxamide
CID 4252326
2-(4-bromopyrazol-1-yl)-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]propanamide
CID 19402139
N-[1-[(2,4-dichlorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]-1-ethylpyrazole-4-carboxamide
CID 35525710
N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-2-iodobenzamide
CID 19401916
3-[4-[[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19471310
N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-3-[(4-ethoxyphenoxy)methyl]benzamide
CID 19402000
N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-1-ethylpyrazole-4-carboxamide
CID 19281060
N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-7-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19402174
3-(4-bromo-5-methylpyrazol-1-yl)-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]propanamide
CID 19402044

Frequently Asked Questions

What is the IUPAC name of N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-1-ethylpyrazole-4-carboxamide?
The IUPAC name of N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-1-ethylpyrazole-4-carboxamide (CID 19401965) is N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-1-ethylpyrazole-4-carboxamide.
What is the SMILES notation for N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-1-ethylpyrazole-4-carboxamide?
The canonical SMILES for N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-1-ethylpyrazole-4-carboxamide is CCn1cc(C(=O)Nc2c(C)nn(Cc3c(F)c(F)c(F)c(F)c3F)c2C)cn1.
What is the InChIKey of N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-1-ethylpyrazole-4-carboxamide?
The InChIKey is RFCJGNVZVKQKKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F5N5O/c1-4-27-6-10(5-24-27)18(29)25-17-8(2)26-28(9(17)3)7-11-12(19)14(21)16(23)15(22)13(11)20/h5-6H,4,7H2,1-3H3,(H,25,29).
What are the key properties of N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-1-ethylpyrazole-4-carboxamide?
N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-1-ethylpyrazole-4-carboxamide has a molecular weight of 413.35 g/mol, XLogP of 3.71, 5 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]-1-ethylpyrazole-4-carboxamide is sourced from PubChem (CID 19401965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).