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

C18H15BrF5N5O — CID 19402139

IUPAC2-(4-bromopyrazol-1-yl)-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]propanamide
SMILESCc1nn(Cc2c(F)c(F)c(F)c(F)c2F)c(C)c1NC(=O)C(C)n1cc(Br)cn1
InChIInChI=1S/C18H15BrF5N5O/c1-7-17(26-18(30)9(3)28-5-10(19)4-25-28)8(2)29(27-7)6-11-12(20)14(22)16(24)15(23)13(11)21/h4-5,9H,6H2,1-3H3,(H,26,30)
InChIKeyWKJLNPHGKQLLKE-UHFFFAOYSA-N
MW492.25 g/mol
LogP4.40
Rot. Bonds5

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

2-(4-bromopyrazol-1-yl)-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]propanamide (PubChem CID 19402139) has the molecular formula C18H15BrF5N5O and a molecular weight of 492.25 g/mol. Its IUPAC name is 2-(4-bromopyrazol-1-yl)-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]propanamide.

Molecular Properties

Compound Name2-(4-bromopyrazol-1-yl)-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]propanamide
PubChem CID19402139
Molecular FormulaC18H15BrF5N5O
Molecular Weight492.25 g/mol
Exact Mass491.04
IUPAC Name2-(4-bromopyrazol-1-yl)-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]propanamide
SMILESCc1nn(Cc2c(F)c(F)c(F)c(F)c2F)c(C)c1NC(=O)C(C)n1cc(Br)cn1
InChIInChI=1S/C18H15BrF5N5O/c1-7-17(26-18(30)9(3)28-5-10(19)4-25-28)8(2)29(27-7)6-11-12(20)14(22)16(24)15(23)13(11)21/h4-5,9H,6H2,1-3H3,(H,26,30)
InChIKeyWKJLNPHGKQLLKE-UHFFFAOYSA-N
XLogP4.40
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.25
LogP ≤ 54.40
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

2-(4-bromopyrazol-1-yl)-N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanamide
CID 19405897
2-(4-bromopyrazol-1-yl)-N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanamide
CID 19537655
2-(4-bromopyrazol-1-yl)-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanamide
CID 19411981
2-(4-chloropyrazol-1-yl)-N-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanamide
CID 19538527
2-(4-bromopyrazol-1-yl)-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]butanamide
CID 19338080
2-(4-methylpyrazol-1-yl)-N-(2,3,4,5,6-pentafluorophenyl)propanamide
CID 19534387
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]-1-ethylpyrazole-4-carboxamide
CID 19401965
2-(4-bromo-3-methylpyrazol-1-yl)-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanamide
CID 19409753
N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-2-(4-bromopyrazol-1-yl)propanamide
CID 19537675
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
4-bromo-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-1-methylpyrazole-3-carboxamide
CID 4252326

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromopyrazol-1-yl)-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]propanamide?
The IUPAC name of 2-(4-bromopyrazol-1-yl)-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]propanamide (CID 19402139) is 2-(4-bromopyrazol-1-yl)-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]propanamide.
What is the SMILES notation for 2-(4-bromopyrazol-1-yl)-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]propanamide?
The canonical SMILES for 2-(4-bromopyrazol-1-yl)-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]propanamide is Cc1nn(Cc2c(F)c(F)c(F)c(F)c2F)c(C)c1NC(=O)C(C)n1cc(Br)cn1.
What is the InChIKey of 2-(4-bromopyrazol-1-yl)-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]propanamide?
The InChIKey is WKJLNPHGKQLLKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrF5N5O/c1-7-17(26-18(30)9(3)28-5-10(19)4-25-28)8(2)29(27-7)6-11-12(20)14(22)16(24)15(23)13(11)21/h4-5,9H,6H2,1-3H3,(H,26,30).
What are the key properties of 2-(4-bromopyrazol-1-yl)-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]propanamide?
2-(4-bromopyrazol-1-yl)-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]propanamide has a molecular weight of 492.25 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromopyrazol-1-yl)-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]propanamide is sourced from PubChem (CID 19402139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).