N-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide

C18H12Cl3N3O3 — CID 19396775

IUPACN-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(Nc1nn(Cc2ccc(Cl)cc2Cl)cc1Cl)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H12Cl3N3O3/c19-12-3-1-11(13(20)6-12)7-24-8-14(21)17(23-24)22-18(25)10-2-4-15-16(5-10)27-9-26-15/h1-6,8H,7,9H2,(H,22,23,25)
InChIKeyXSYIGEKQZVZVTR-UHFFFAOYSA-N
MW424.67 g/mol
LogP4.87
Rot. Bonds4

About N-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide

N-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide (PubChem CID 19396775) has the molecular formula C18H12Cl3N3O3 and a molecular weight of 424.67 g/mol. Its IUPAC name is N-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide
PubChem CID19396775
Molecular FormulaC18H12Cl3N3O3
Molecular Weight424.67 g/mol
Exact Mass422.99
IUPAC NameN-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(Nc1nn(Cc2ccc(Cl)cc2Cl)cc1Cl)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H12Cl3N3O3/c19-12-3-1-11(13(20)6-12)7-24-8-14(21)17(23-24)22-18(25)10-2-4-15-16(5-10)27-9-26-15/h1-6,8H,7,9H2,(H,22,23,25)
InChIKeyXSYIGEKQZVZVTR-UHFFFAOYSA-N
XLogP4.87
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.67
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1,3-benzodioxol-5-yl)-N-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-1H-pyrazole-5-carboxamide
CID 19513354
N-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-phenylbenzamide
CID 19396909
N-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-1-methylpyrazole-3-carboxamide
CID 19262561
N-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2,2,2-trifluoroacetamide
CID 19396848
N-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(2,2,2-trifluoroethoxy)benzamide
CID 19396864
N-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-[(2,6-dimethylphenoxy)methyl]benzamide
CID 19396885
3-(1,3-benzodioxol-5-yl)-N-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-1H-pyrazole-5-carboxamide
CID 19513337
N-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-1-(difluoromethyl)pyrazole-3-carboxamide
CID 19268594
N-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-1-methyl-4-nitropyrazole-3-carboxamide
CID 19263971
N-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-(4-chloropyrazol-1-yl)acetamide
CID 19524964
N-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-1-[(4-chlorophenoxy)methyl]pyrazole-3-carboxamide
CID 19280303
1-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-[(4-chlorophenyl)methyl]thiourea
CID 2211450

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide (CID 19396775) is N-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide is O=C(Nc1nn(Cc2ccc(Cl)cc2Cl)cc1Cl)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is XSYIGEKQZVZVTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl3N3O3/c19-12-3-1-11(13(20)6-12)7-24-8-14(21)17(23-24)22-18(25)10-2-4-15-16(5-10)27-9-26-15/h1-6,8H,7,9H2,(H,22,23,25).
What are the key properties of N-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide?
N-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 424.67 g/mol, XLogP of 4.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 19396775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).