N-(1-benzyl-4-chloropyrazol-3-yl)-1-[(4-bromopyrazol-1-yl)methyl]pyrazole-3-carboxamide

C18H15BrClN7O — CID 19271803

IUPACN-(1-benzyl-4-chloropyrazol-3-yl)-1-[(4-bromopyrazol-1-yl)methyl]pyrazole-3-carboxamide
SMILESO=C(Nc1nn(Cc2ccccc2)cc1Cl)c1ccn(Cn2cc(Br)cn2)n1
InChIInChI=1S/C18H15BrClN7O/c19-14-8-21-27(10-14)12-25-7-6-16(23-25)18(28)22-17-15(20)11-26(24-17)9-13-4-2-1-3-5-13/h1-8,10-11H,9,12H2,(H,22,24,28)
InChIKeyRSVVAMRNDPMBAB-UHFFFAOYSA-N
MW460.72 g/mol
LogP3.50
Rot. Bonds6

About N-(1-benzyl-4-chloropyrazol-3-yl)-1-[(4-bromopyrazol-1-yl)methyl]pyrazole-3-carboxamide

N-(1-benzyl-4-chloropyrazol-3-yl)-1-[(4-bromopyrazol-1-yl)methyl]pyrazole-3-carboxamide (PubChem CID 19271803) has the molecular formula C18H15BrClN7O and a molecular weight of 460.72 g/mol. Its IUPAC name is N-(1-benzyl-4-chloropyrazol-3-yl)-1-[(4-bromopyrazol-1-yl)methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(1-benzyl-4-chloropyrazol-3-yl)-1-[(4-bromopyrazol-1-yl)methyl]pyrazole-3-carboxamide
PubChem CID19271803
Molecular FormulaC18H15BrClN7O
Molecular Weight460.72 g/mol
Exact Mass459.02
IUPAC NameN-(1-benzyl-4-chloropyrazol-3-yl)-1-[(4-bromopyrazol-1-yl)methyl]pyrazole-3-carboxamide
SMILESO=C(Nc1nn(Cc2ccccc2)cc1Cl)c1ccn(Cn2cc(Br)cn2)n1
InChIInChI=1S/C18H15BrClN7O/c19-14-8-21-27(10-14)12-25-7-6-16(23-25)18(28)22-17-15(20)11-26(24-17)9-13-4-2-1-3-5-13/h1-8,10-11H,9,12H2,(H,22,24,28)
InChIKeyRSVVAMRNDPMBAB-UHFFFAOYSA-N
XLogP3.50
TPSA82.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.72
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(4-bromopyrazol-1-yl)methyl]-N-phenylpyrazole-3-carboxamide
CID 19271719
1-[(4-bromopyrazol-1-yl)methyl]-N-(4-phenylphenyl)pyrazole-3-carboxamide
CID 19271730
N-(1-benzyl-4-chloropyrazol-3-yl)-1-(phenoxymethyl)pyrazole-3-carboxamide
CID 19271177
1-[(4-bromopyrazol-1-yl)methyl]-N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide
CID 19271844
N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-1-(pyrazol-1-ylmethyl)pyrazole-3-carboxamide
CID 19264643
1-[(4-bromopyrazol-1-yl)methyl]-N-(3-chloro-2-methylphenyl)pyrazole-3-carboxamide
CID 19271635
N-(1-benzyl-4-chloropyrazol-3-yl)-1-[(4-phenylphenoxy)methyl]pyrazole-3-carboxamide
CID 19273496
1-[(4-bromopyrazol-1-yl)methyl]-N-ethylpyrazole-3-carboxamide
CID 19271904
2-(4-bromopyrazol-1-yl)-N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]acetamide
CID 19524682
N-(1-benzyl-4-chloropyrazol-3-yl)-4-bromo-1-methylpyrazole-5-carboxamide
CID 19475114
1-[(4-bromopyrazol-1-yl)methyl]-N-(2-nitrophenyl)pyrazole-3-carboxamide
CID 19271789
1-[(4-bromopyrazol-1-yl)methyl]-N-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide
CID 19271737

Frequently Asked Questions

What is the IUPAC name of N-(1-benzyl-4-chloropyrazol-3-yl)-1-[(4-bromopyrazol-1-yl)methyl]pyrazole-3-carboxamide?
The IUPAC name of N-(1-benzyl-4-chloropyrazol-3-yl)-1-[(4-bromopyrazol-1-yl)methyl]pyrazole-3-carboxamide (CID 19271803) is N-(1-benzyl-4-chloropyrazol-3-yl)-1-[(4-bromopyrazol-1-yl)methyl]pyrazole-3-carboxamide.
What is the SMILES notation for N-(1-benzyl-4-chloropyrazol-3-yl)-1-[(4-bromopyrazol-1-yl)methyl]pyrazole-3-carboxamide?
The canonical SMILES for N-(1-benzyl-4-chloropyrazol-3-yl)-1-[(4-bromopyrazol-1-yl)methyl]pyrazole-3-carboxamide is O=C(Nc1nn(Cc2ccccc2)cc1Cl)c1ccn(Cn2cc(Br)cn2)n1.
What is the InChIKey of N-(1-benzyl-4-chloropyrazol-3-yl)-1-[(4-bromopyrazol-1-yl)methyl]pyrazole-3-carboxamide?
The InChIKey is RSVVAMRNDPMBAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrClN7O/c19-14-8-21-27(10-14)12-25-7-6-16(23-25)18(28)22-17-15(20)11-26(24-17)9-13-4-2-1-3-5-13/h1-8,10-11H,9,12H2,(H,22,24,28).
What are the key properties of N-(1-benzyl-4-chloropyrazol-3-yl)-1-[(4-bromopyrazol-1-yl)methyl]pyrazole-3-carboxamide?
N-(1-benzyl-4-chloropyrazol-3-yl)-1-[(4-bromopyrazol-1-yl)methyl]pyrazole-3-carboxamide has a molecular weight of 460.72 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzyl-4-chloropyrazol-3-yl)-1-[(4-bromopyrazol-1-yl)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19271803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).