4-bromo-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-1-ethylpyrazole-3-carboxamide

C16H14BrClFN5O — CID 19267425

IUPAC4-bromo-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-1-ethylpyrazole-3-carboxamide
SMILESCCn1cc(Br)c(C(=O)Nc2ccn(Cc3ccc(F)cc3Cl)n2)n1
InChIInChI=1S/C16H14BrClFN5O/c1-2-23-9-12(17)15(22-23)16(25)20-14-5-6-24(21-14)8-10-3-4-11(19)7-13(10)18/h3-7,9H,2,8H2,1H3,(H,20,21,25)
InChIKeyLHMYLAPNRCNYOJ-UHFFFAOYSA-N
MW426.68 g/mol
LogP3.96
Rot. Bonds5

About 4-bromo-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-1-ethylpyrazole-3-carboxamide

4-bromo-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-1-ethylpyrazole-3-carboxamide (PubChem CID 19267425) has the molecular formula C16H14BrClFN5O and a molecular weight of 426.68 g/mol. Its IUPAC name is 4-bromo-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-1-ethylpyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-1-ethylpyrazole-3-carboxamide
PubChem CID19267425
Molecular FormulaC16H14BrClFN5O
Molecular Weight426.68 g/mol
Exact Mass425.01
IUPAC Name4-bromo-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-1-ethylpyrazole-3-carboxamide
SMILESCCn1cc(Br)c(C(=O)Nc2ccn(Cc3ccc(F)cc3Cl)n2)n1
InChIInChI=1S/C16H14BrClFN5O/c1-2-23-9-12(17)15(22-23)16(25)20-14-5-6-24(21-14)8-10-3-4-11(19)7-13(10)18/h3-7,9H,2,8H2,1H3,(H,20,21,25)
InChIKeyLHMYLAPNRCNYOJ-UHFFFAOYSA-N
XLogP3.96
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.68
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromo-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-1-ethylpyrazole-5-carboxamide
CID 19476749
3-bromo-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19403014
4-bromo-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19268314
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-1-methylpyrazole-3-carboxamide
CID 4773476
2-chloro-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19402865
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-1-ethyl-3,5-dimethylpyrazole-4-carboxamide
CID 19472169
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-2-ethylbutanamide
CID 19402868
4-chloro-1-ethyl-N-[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide
CID 19263447
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-2-methoxybenzamide
CID 19402880
(E)-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3-(1-ethylpyrazol-4-yl)prop-2-enamide
CID 19403044
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-2-(4-methylpyrazol-1-yl)acetamide
CID 19526561
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-4-iodo-1-methylpyrazole-5-carboxamide
CID 19476178

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-1-ethylpyrazole-3-carboxamide?
The IUPAC name of 4-bromo-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-1-ethylpyrazole-3-carboxamide (CID 19267425) is 4-bromo-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-1-ethylpyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-1-ethylpyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-1-ethylpyrazole-3-carboxamide is CCn1cc(Br)c(C(=O)Nc2ccn(Cc3ccc(F)cc3Cl)n2)n1.
What is the InChIKey of 4-bromo-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-1-ethylpyrazole-3-carboxamide?
The InChIKey is LHMYLAPNRCNYOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrClFN5O/c1-2-23-9-12(17)15(22-23)16(25)20-14-5-6-24(21-14)8-10-3-4-11(19)7-13(10)18/h3-7,9H,2,8H2,1H3,(H,20,21,25).
What are the key properties of 4-bromo-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-1-ethylpyrazole-3-carboxamide?
4-bromo-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-1-ethylpyrazole-3-carboxamide has a molecular weight of 426.68 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-1-ethylpyrazole-3-carboxamide is sourced from PubChem (CID 19267425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).