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

C18H15ClF5N5O — CID 4058397

IUPAC4-chloro-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-1-ethylpyrazole-3-carboxamide
SMILESCCn1cc(Cl)c(C(=O)Nc2c(C)nn(Cc3c(F)c(F)c(F)c(F)c3F)c2C)n1
InChIInChI=1S/C18H15ClF5N5O/c1-4-28-6-10(19)17(27-28)18(30)25-16-7(2)26-29(8(16)3)5-9-11(20)13(22)15(24)14(23)12(9)21/h6H,4-5H2,1-3H3,(H,25,30)
InChIKeyWZQXJIAGALVXJW-UHFFFAOYSA-N
MW447.80 g/mol
LogP4.37
Rot. Bonds5

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

4-chloro-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-1-ethylpyrazole-3-carboxamide (PubChem CID 4058397) has the molecular formula C18H15ClF5N5O and a molecular weight of 447.80 g/mol. Its IUPAC name is 4-chloro-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-1-ethylpyrazole-3-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-1-ethylpyrazole-3-carboxamide
PubChem CID4058397
Molecular FormulaC18H15ClF5N5O
Molecular Weight447.80 g/mol
Exact Mass447.09
IUPAC Name4-chloro-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-1-ethylpyrazole-3-carboxamide
SMILESCCn1cc(Cl)c(C(=O)Nc2c(C)nn(Cc3c(F)c(F)c(F)c(F)c3F)c2C)n1
InChIInChI=1S/C18H15ClF5N5O/c1-4-28-6-10(19)17(27-28)18(30)25-16-7(2)26-29(8(16)3)5-9-11(20)13(22)15(24)14(23)12(9)21/h6H,4-5H2,1-3H3,(H,25,30)
InChIKeyWZQXJIAGALVXJW-UHFFFAOYSA-N
XLogP4.37
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.80
LogP ≤ 54.37
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-pentafluorobenzyl)-1H-pyrazol-4-yl]-1-methyl-1H-pyrazole-5-carboxamide
CID 3299137
4-chloro-1-ethyl-N-[3-(trifluoromethyl)phenyl]-1H-pyrazole-3-carboxamide
CID 1511737
4-chloro-N-[1-(4-fluorobenzyl)-1H-pyrazol-4-yl]-1-methyl-1H-pyrazole-3-carboxamide
CID 1223574
N-[1-(2-chlorobenzyl)-3,5-dimethyl-1H-pyrazol-4-yl]-1,3-dimethyl-1H-pyrazole-4-carboxamide
CID 1226263
4-chloro-N-[1-(2,4-dichlorobenzyl)-3,5-dimethyl-1H-pyrazol-4-yl]-1-methyl-1H-pyrazole-3-carboxamide
CID 2166917
4-chloro-1-methyl-N-[1-(2-methylbenzyl)-1H-pyrazol-4-yl]-1H-pyrazole-3-carboxamide
CID 3421069
N-[3,5-dimethyl-1-(2,3,4,5,6-pentafluorobenzyl)-1H-pyrazol-4-yl]-1-ethyl-4-nitro-1H-pyrazole-3-carboxamide
CID 4140830
N-[1-(2-chlorobenzyl)-3,5-dimethyl-1H-pyrazol-4-yl]-1-methyl-1H-pyrazole-3-carboxamide
CID 4394883
N-[3,5-dimethyl-1-(2,3,4,5,6-pentafluorobenzyl)-1H-pyrazol-4-yl]-1-ethyl-1H-pyrazole-3-carboxamide
CID 4577554
4-chloro-N-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-3-pyrazolecarboxamide
CID 844747
N-[3,5-dimethyl-1-(2,3,4,5,6-pentafluorobenzyl)-1H-pyrazol-4-yl]-4-nitro-1-methyl-1H-pyrazole-5-carboxamide
CID 1768056
N-[3,5-dimethyl-1-(2,3,4,5,6-pentafluorobenzyl)-1H-pyrazol-4-yl]-4-nitro-1-methyl-1H-pyrazole-3-carboxamide
CID 4169927

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-1-ethylpyrazole-3-carboxamide?
The IUPAC name of 4-chloro-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-1-ethylpyrazole-3-carboxamide (CID 4058397) is 4-chloro-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 4-chloro-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-1-ethylpyrazole-3-carboxamide?
The canonical SMILES for 4-chloro-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-1-ethylpyrazole-3-carboxamide is CCn1cc(Cl)c(C(=O)Nc2c(C)nn(Cc3c(F)c(F)c(F)c(F)c3F)c2C)n1.
What is the InChIKey of 4-chloro-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-1-ethylpyrazole-3-carboxamide?
The InChIKey is WZQXJIAGALVXJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF5N5O/c1-4-28-6-10(19)17(27-28)18(30)25-16-7(2)26-29(8(16)3)5-9-11(20)13(22)15(24)14(23)12(9)21/h6H,4-5H2,1-3H3,(H,25,30).
What are the key properties of 4-chloro-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-1-ethylpyrazole-3-carboxamide?
4-chloro-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-1-ethylpyrazole-3-carboxamide has a molecular weight of 447.80 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-1-ethylpyrazole-3-carboxamide is sourced from PubChem (CID 4058397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).