N-(4-bromo-2-fluorophenyl)-1-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carboxamide

C16H14BrClFN5O — CID 19271978

IUPACN-(4-bromo-2-fluorophenyl)-1-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carboxamide
SMILESCc1nn(Cn2ccc(C(=O)Nc3ccc(Br)cc3F)n2)c(C)c1Cl
InChIInChI=1S/C16H14BrClFN5O/c1-9-15(18)10(2)24(21-9)8-23-6-5-14(22-23)16(25)20-13-4-3-11(17)7-12(13)19/h3-7H,8H2,1-2H3,(H,20,25)
InChIKeyGJFJRLVVGLTODC-UHFFFAOYSA-N
MW426.68 g/mol
LogP4.01
Rot. Bonds4

About N-(4-bromo-2-fluorophenyl)-1-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carboxamide

N-(4-bromo-2-fluorophenyl)-1-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carboxamide (PubChem CID 19271978) has the molecular formula C16H14BrClFN5O and a molecular weight of 426.68 g/mol. Its IUPAC name is N-(4-bromo-2-fluorophenyl)-1-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-2-fluorophenyl)-1-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carboxamide
PubChem CID19271978
Molecular FormulaC16H14BrClFN5O
Molecular Weight426.68 g/mol
Exact Mass425.01
IUPAC NameN-(4-bromo-2-fluorophenyl)-1-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carboxamide
SMILESCc1nn(Cn2ccc(C(=O)Nc3ccc(Br)cc3F)n2)c(C)c1Cl
InChIInChI=1S/C16H14BrClFN5O/c1-9-15(18)10(2)24(21-9)8-23-6-5-14(22-23)16(25)20-13-4-3-11(17)7-12(13)19/h3-7H,8H2,1-2H3,(H,20,25)
InChIKeyGJFJRLVVGLTODC-UHFFFAOYSA-N
XLogP4.01
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.68
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-fluorophenyl)-1-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carboxamide?
The IUPAC name of N-(4-bromo-2-fluorophenyl)-1-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carboxamide (CID 19271978) is N-(4-bromo-2-fluorophenyl)-1-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carboxamide.
What is the SMILES notation for N-(4-bromo-2-fluorophenyl)-1-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carboxamide?
The canonical SMILES for N-(4-bromo-2-fluorophenyl)-1-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carboxamide is Cc1nn(Cn2ccc(C(=O)Nc3ccc(Br)cc3F)n2)c(C)c1Cl.
What is the InChIKey of N-(4-bromo-2-fluorophenyl)-1-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carboxamide?
The InChIKey is GJFJRLVVGLTODC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrClFN5O/c1-9-15(18)10(2)24(21-9)8-23-6-5-14(22-23)16(25)20-13-4-3-11(17)7-12(13)19/h3-7H,8H2,1-2H3,(H,20,25).
What are the key properties of N-(4-bromo-2-fluorophenyl)-1-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carboxamide?
N-(4-bromo-2-fluorophenyl)-1-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carboxamide has a molecular weight of 426.68 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-fluorophenyl)-1-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19271978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).