N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-[(2,4-dichlorophenoxy)methyl]pyrazole-3-carboxamide

C20H14Cl3FN6O2 — CID 19270302

IUPACN-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-[(2,4-dichlorophenoxy)methyl]pyrazole-3-carboxamide
SMILESO=C(Nc1ncn(Cc2ccc(F)cc2Cl)n1)c1ccn(COc2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C20H14Cl3FN6O2/c21-13-2-4-18(16(23)7-13)32-11-29-6-5-17(27-29)19(31)26-20-25-10-30(28-20)9-12-1-3-14(24)8-15(12)22/h1-8,10H,9,11H2,(H,26,28,31)
InChIKeyLUTWSQPNEFWBQV-UHFFFAOYSA-N
MW495.73 g/mol
LogP4.91
Rot. Bonds7

About N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-[(2,4-dichlorophenoxy)methyl]pyrazole-3-carboxamide

N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-[(2,4-dichlorophenoxy)methyl]pyrazole-3-carboxamide (PubChem CID 19270302) has the molecular formula C20H14Cl3FN6O2 and a molecular weight of 495.73 g/mol. Its IUPAC name is N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-[(2,4-dichlorophenoxy)methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-[(2,4-dichlorophenoxy)methyl]pyrazole-3-carboxamide
PubChem CID19270302
Molecular FormulaC20H14Cl3FN6O2
Molecular Weight495.73 g/mol
Exact Mass494.02
IUPAC NameN-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-[(2,4-dichlorophenoxy)methyl]pyrazole-3-carboxamide
SMILESO=C(Nc1ncn(Cc2ccc(F)cc2Cl)n1)c1ccn(COc2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C20H14Cl3FN6O2/c21-13-2-4-18(16(23)7-13)32-11-29-6-5-17(27-29)19(31)26-20-25-10-30(28-20)9-12-1-3-14(24)8-15(12)22/h1-8,10H,9,11H2,(H,26,28,31)
InChIKeyLUTWSQPNEFWBQV-UHFFFAOYSA-N
XLogP4.91
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.73
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(4-bromo-2-chlorophenoxy)methyl]-N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide
CID 19274840
1-[(2,4-dichlorophenoxy)methyl]-N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide
CID 19270311
1-[(4-bromo-2-chlorophenoxy)methyl]-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide
CID 19274832
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-1-[(2-chloro-4-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 19276876
N-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-1-[(2-chlorophenoxy)methyl]pyrazole-3-carboxamide
CID 19265237
1-[(2,4-dichlorophenoxy)methyl]-N-[2-(difluoromethoxy)-4-fluorophenyl]pyrazole-3-carboxamide
CID 19270400
1-[(2,3-dichlorophenoxy)methyl]-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide
CID 19269696
1-[(2-chlorophenoxy)methyl]-N-[1-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide
CID 19265271
1-[(2,4-dichlorophenoxy)methyl]-N-methylpyrazole-3-carboxamide
CID 19270375
1-[(2,4-dichlorophenoxy)methyl]-N-[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide
CID 19270321
N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-[(2-chlorophenoxy)methyl]pyrazole-3-carboxamide
CID 19507192
1-[(3-chloro-4-fluorophenoxy)methyl]-N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide
CID 19268818

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-[(2,4-dichlorophenoxy)methyl]pyrazole-3-carboxamide?
The IUPAC name of N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-[(2,4-dichlorophenoxy)methyl]pyrazole-3-carboxamide (CID 19270302) is N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-[(2,4-dichlorophenoxy)methyl]pyrazole-3-carboxamide.
What is the SMILES notation for N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-[(2,4-dichlorophenoxy)methyl]pyrazole-3-carboxamide?
The canonical SMILES for N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-[(2,4-dichlorophenoxy)methyl]pyrazole-3-carboxamide is O=C(Nc1ncn(Cc2ccc(F)cc2Cl)n1)c1ccn(COc2ccc(Cl)cc2Cl)n1.
What is the InChIKey of N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-[(2,4-dichlorophenoxy)methyl]pyrazole-3-carboxamide?
The InChIKey is LUTWSQPNEFWBQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl3FN6O2/c21-13-2-4-18(16(23)7-13)32-11-29-6-5-17(27-29)19(31)26-20-25-10-30(28-20)9-12-1-3-14(24)8-15(12)22/h1-8,10H,9,11H2,(H,26,28,31).
What are the key properties of N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-[(2,4-dichlorophenoxy)methyl]pyrazole-3-carboxamide?
N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-[(2,4-dichlorophenoxy)methyl]pyrazole-3-carboxamide has a molecular weight of 495.73 g/mol, XLogP of 4.91, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-[(2,4-dichlorophenoxy)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19270302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).