N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]benzamide

C23H21BrClN5O2 — CID 19408814

IUPACN-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]benzamide
SMILESCc1nn(Cc2ccc(C(=O)Nc3cnn(COc4ccc(Br)cc4)c3)cc2)c(C)c1Cl
InChIInChI=1S/C23H21BrClN5O2/c1-15-22(25)16(2)30(28-15)12-17-3-5-18(6-4-17)23(31)27-20-11-26-29(13-20)14-32-21-9-7-19(24)8-10-21/h3-11,13H,12,14H2,1-2H3,(H,27,31)
InChIKeyPJOMXRMLHFRYME-UHFFFAOYSA-N
MW514.81 g/mol
LogP5.45
Rot. Bonds7

About N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]benzamide

N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]benzamide (PubChem CID 19408814) has the molecular formula C23H21BrClN5O2 and a molecular weight of 514.81 g/mol. Its IUPAC name is N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]benzamide
PubChem CID19408814
Molecular FormulaC23H21BrClN5O2
Molecular Weight514.81 g/mol
Exact Mass513.06
IUPAC NameN-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]benzamide
SMILESCc1nn(Cc2ccc(C(=O)Nc3cnn(COc4ccc(Br)cc4)c3)cc2)c(C)c1Cl
InChIInChI=1S/C23H21BrClN5O2/c1-15-22(25)16(2)30(28-15)12-17-3-5-18(6-4-17)23(31)27-20-11-26-29(13-20)14-32-21-9-7-19(24)8-10-21/h3-11,13H,12,14H2,1-2H3,(H,27,31)
InChIKeyPJOMXRMLHFRYME-UHFFFAOYSA-N
XLogP5.45
TPSA73.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.81
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]benzamide
CID 19407710
4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzamide
CID 19584635
N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-4-[(4-chloro-3-methylphenoxy)methyl]benzamide
CID 19408812
5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]furan-2-carboxamide
CID 19448558
3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]benzamide
CID 19408561
4-[(4-chlorophenoxy)methyl]-N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]benzamide
CID 19406514
1-[(4-bromophenoxy)methyl]-N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide
CID 19404021
4-bromo-N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-1,5-dimethylpyrazole-3-carboxamide
CID 19266332
N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-1-[(4-tert-butylphenoxy)methyl]pyrazole-3-carboxamide
CID 19404073
N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-1-[(4-chlorophenoxy)methyl]pyrazole-3-carboxamide
CID 19280381
N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carboxamide
CID 19276356
N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-1-[(4-chloro-3-methylphenoxy)methyl]pyrazole-3-carboxamide
CID 19404050

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]benzamide?
The IUPAC name of N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]benzamide (CID 19408814) is N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]benzamide.
What is the SMILES notation for N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]benzamide?
The canonical SMILES for N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]benzamide is Cc1nn(Cc2ccc(C(=O)Nc3cnn(COc4ccc(Br)cc4)c3)cc2)c(C)c1Cl.
What is the InChIKey of N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]benzamide?
The InChIKey is PJOMXRMLHFRYME-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrClN5O2/c1-15-22(25)16(2)30(28-15)12-17-3-5-18(6-4-17)23(31)27-20-11-26-29(13-20)14-32-21-9-7-19(24)8-10-21/h3-11,13H,12,14H2,1-2H3,(H,27,31).
What are the key properties of N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]benzamide?
N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]benzamide has a molecular weight of 514.81 g/mol, XLogP of 5.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]benzamide is sourced from PubChem (CID 19408814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).