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

C18H16F5N5O — CID 4577554

IUPACN-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-1-ethylpyrazole-3-carboxamide
SMILESCCn1ccc(C(=O)Nc2c(C)nn(Cc3c(F)c(F)c(F)c(F)c3F)c2C)n1
InChIInChI=1S/C18H16F5N5O/c1-4-27-6-5-11(26-27)18(29)24-17-8(2)25-28(9(17)3)7-10-12(19)14(21)16(23)15(22)13(10)20/h5-6H,4,7H2,1-3H3,(H,24,29)
InChIKeyCYIZPOJPNYZQPP-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-3-carboxamide

N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-1-ethylpyrazole-3-carboxamide (PubChem CID 4577554) 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-3-carboxamide.

Molecular Properties

Compound NameN-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-1-ethylpyrazole-3-carboxamide
PubChem CID4577554
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-3-carboxamide
SMILESCCn1ccc(C(=O)Nc2c(C)nn(Cc3c(F)c(F)c(F)c(F)c3F)c2C)n1
InChIInChI=1S/C18H16F5N5O/c1-4-27-6-5-11(26-27)18(29)24-17-8(2)25-28(9(17)3)7-10-12(19)14(21)16(23)15(22)13(10)20/h5-6H,4,7H2,1-3H3,(H,24,29)
InChIKeyCYIZPOJPNYZQPP-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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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-3-carboxamide?
The IUPAC name of N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-1-ethylpyrazole-3-carboxamide (CID 4577554) is N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-1-ethylpyrazole-3-carboxamide.
What is the SMILES notation for N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-1-ethylpyrazole-3-carboxamide?
The canonical SMILES for N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-1-ethylpyrazole-3-carboxamide is CCn1ccc(C(=O)Nc2c(C)nn(Cc3c(F)c(F)c(F)c(F)c3F)c2C)n1.
What is the InChIKey of N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-1-ethylpyrazole-3-carboxamide?
The InChIKey is CYIZPOJPNYZQPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F5N5O/c1-4-27-6-5-11(26-27)18(29)24-17-8(2)25-28(9(17)3)7-10-12(19)14(21)16(23)15(22)13(10)20/h5-6H,4,7H2,1-3H3,(H,24,29).
What are the key properties of N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-1-ethylpyrazole-3-carboxamide?
N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-1-ethylpyrazole-3-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-3-carboxamide is sourced from PubChem (CID 4577554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).