N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(pyrazol-1-ylmethyl)benzamide

C21H16Cl3N5O — CID 19398768

IUPACN-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(pyrazol-1-ylmethyl)benzamide
SMILESO=C(Nc1nn(Cc2ccc(Cl)c(Cl)c2)cc1Cl)c1cccc(Cn2cccn2)c1
InChIInChI=1S/C21H16Cl3N5O/c22-17-6-5-15(10-18(17)23)12-29-13-19(24)20(27-29)26-21(30)16-4-1-3-14(9-16)11-28-8-2-7-25-28/h1-10,13H,11-12H2,(H,26,27,30)
InChIKeyPEAFGIDTVHQEJK-UHFFFAOYSA-N
MW460.75 g/mol
LogP5.39
Rot. Bonds6

About N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(pyrazol-1-ylmethyl)benzamide

N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(pyrazol-1-ylmethyl)benzamide (PubChem CID 19398768) has the molecular formula C21H16Cl3N5O and a molecular weight of 460.75 g/mol. Its IUPAC name is N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(pyrazol-1-ylmethyl)benzamide.

Molecular Properties

Compound NameN-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(pyrazol-1-ylmethyl)benzamide
PubChem CID19398768
Molecular FormulaC21H16Cl3N5O
Molecular Weight460.75 g/mol
Exact Mass459.04
IUPAC NameN-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(pyrazol-1-ylmethyl)benzamide
SMILESO=C(Nc1nn(Cc2ccc(Cl)c(Cl)c2)cc1Cl)c1cccc(Cn2cccn2)c1
InChIInChI=1S/C21H16Cl3N5O/c22-17-6-5-15(10-18(17)23)12-29-13-19(24)20(27-29)26-21(30)16-4-1-3-14(9-16)11-28-8-2-7-25-28/h1-10,13H,11-12H2,(H,26,27,30)
InChIKeyPEAFGIDTVHQEJK-UHFFFAOYSA-N
XLogP5.39
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.75
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(pyrazol-1-ylmethyl)benzamide
CID 19405320
3-[(4-bromophenoxy)methyl]-N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19398662
4-bromo-N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19398624
N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-1-(pyrazol-1-ylmethyl)pyrazole-3-carboxamide
CID 19264643
N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-1-ethylpyrazole-3-carboxamide
CID 19262280
N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-fluorobenzamide
CID 19409129
N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-[(2-bromophenoxy)methyl]benzamide
CID 19345085
N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-[(4-methyl-2-nitrophenoxy)methyl]benzamide
CID 19398758
N-(1-benzyl-4-chloropyrazol-3-yl)-3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzamide
CID 19400714
N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2,2,2-trifluoroethoxymethyl)benzamide
CID 19407248
N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-[(4-ethylphenoxy)methyl]benzamide
CID 19409118
N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-[(4-ethoxyphenoxy)methyl]benzamide
CID 19401125

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(pyrazol-1-ylmethyl)benzamide?
The IUPAC name of N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(pyrazol-1-ylmethyl)benzamide (CID 19398768) is N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(pyrazol-1-ylmethyl)benzamide.
What is the SMILES notation for N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(pyrazol-1-ylmethyl)benzamide?
The canonical SMILES for N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(pyrazol-1-ylmethyl)benzamide is O=C(Nc1nn(Cc2ccc(Cl)c(Cl)c2)cc1Cl)c1cccc(Cn2cccn2)c1.
What is the InChIKey of N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(pyrazol-1-ylmethyl)benzamide?
The InChIKey is PEAFGIDTVHQEJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl3N5O/c22-17-6-5-15(10-18(17)23)12-29-13-19(24)20(27-29)26-21(30)16-4-1-3-14(9-16)11-28-8-2-7-25-28/h1-10,13H,11-12H2,(H,26,27,30).
What are the key properties of N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(pyrazol-1-ylmethyl)benzamide?
N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(pyrazol-1-ylmethyl)benzamide has a molecular weight of 460.75 g/mol, XLogP of 5.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(pyrazol-1-ylmethyl)benzamide is sourced from PubChem (CID 19398768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).