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

C21H18BrClFN5O2 — CID 19454866

IUPAC5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]furan-2-carboxamide
SMILESCc1nn(Cc2ccc(C(=O)Nc3cnn(Cc4ccc(F)cc4Cl)c3)o2)c(C)c1Br
InChIInChI=1S/C21H18BrClFN5O2/c1-12-20(22)13(2)29(27-12)11-17-5-6-19(31-17)21(30)26-16-8-25-28(10-16)9-14-3-4-15(24)7-18(14)23/h3-8,10H,9,11H2,1-2H3,(H,26,30)
InChIKeyVPBOEZTXAJORSF-UHFFFAOYSA-N
MW506.76 g/mol
LogP5.19
Rot. Bonds6

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

5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]furan-2-carboxamide (PubChem CID 19454866) has the molecular formula C21H18BrClFN5O2 and a molecular weight of 506.76 g/mol. Its IUPAC name is 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]furan-2-carboxamide.

Molecular Properties

Compound Name5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]furan-2-carboxamide
PubChem CID19454866
Molecular FormulaC21H18BrClFN5O2
Molecular Weight506.76 g/mol
Exact Mass505.03
IUPAC Name5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]furan-2-carboxamide
SMILESCc1nn(Cc2ccc(C(=O)Nc3cnn(Cc4ccc(F)cc4Cl)c3)o2)c(C)c1Br
InChIInChI=1S/C21H18BrClFN5O2/c1-12-20(22)13(2)29(27-12)11-17-5-6-19(31-17)21(30)26-16-8-25-28(10-16)9-14-3-4-15(24)7-18(14)23/h3-8,10H,9,11H2,1-2H3,(H,26,30)
InChIKeyVPBOEZTXAJORSF-UHFFFAOYSA-N
XLogP5.19
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.76
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
CID 19414163
N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxamide
CID 19454854
5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]furan-2-carboxamide
CID 19448414
5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-(2-phenylethyl)pyrazol-4-yl]furan-2-carboxamide
CID 95744472
5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]furan-2-carboxamide
CID 19456576
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-5-[(2,5-dimethylphenoxy)methyl]furan-2-carboxamide
CID 19412681
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-5-[(2,4-difluorophenoxy)methyl]furan-2-carboxamide
CID 19453250
methyl 4-[[5-[[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]carbamoyl]furan-2-yl]methoxy]benzoate
CID 19336047
4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]benzamide
CID 19399948
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-5-[(4-nitrophenoxy)methyl]furan-2-carboxamide
CID 19412706
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
CID 19336021
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-methylbenzamide
CID 19412652

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]furan-2-carboxamide?
The IUPAC name of 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]furan-2-carboxamide (CID 19454866) is 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]furan-2-carboxamide.
What is the SMILES notation for 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]furan-2-carboxamide?
The canonical SMILES for 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]furan-2-carboxamide is Cc1nn(Cc2ccc(C(=O)Nc3cnn(Cc4ccc(F)cc4Cl)c3)o2)c(C)c1Br.
What is the InChIKey of 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]furan-2-carboxamide?
The InChIKey is VPBOEZTXAJORSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrClFN5O2/c1-12-20(22)13(2)29(27-12)11-17-5-6-19(31-17)21(30)26-16-8-25-28(10-16)9-14-3-4-15(24)7-18(14)23/h3-8,10H,9,11H2,1-2H3,(H,26,30).
What are the key properties of 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]furan-2-carboxamide?
5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]furan-2-carboxamide has a molecular weight of 506.76 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]furan-2-carboxamide is sourced from PubChem (CID 19454866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).