N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-[3-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]acetamide

C18H17ClF2N6O — CID 19530319

IUPACN-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-[3-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]acetamide
SMILESO=C(Cn1nc(C2CC2)cc1C(F)F)Nc1ncn(Cc2ccc(Cl)cc2)n1
InChIInChI=1S/C18H17ClF2N6O/c19-13-5-1-11(2-6-13)8-26-10-22-18(25-26)23-16(28)9-27-15(17(20)21)7-14(24-27)12-3-4-12/h1-2,5-7,10,12,17H,3-4,8-9H2,(H,23,25,28)
InChIKeyBSHRGEPVCCXVBF-UHFFFAOYSA-N
MW406.82 g/mol
LogP3.63
Rot. Bonds7

About N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-[3-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]acetamide

N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-[3-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]acetamide (PubChem CID 19530319) has the molecular formula C18H17ClF2N6O and a molecular weight of 406.82 g/mol. Its IUPAC name is N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-[3-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]acetamide.

Molecular Properties

Compound NameN-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-[3-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]acetamide
PubChem CID19530319
Molecular FormulaC18H17ClF2N6O
Molecular Weight406.82 g/mol
Exact Mass406.11
IUPAC NameN-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-[3-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]acetamide
SMILESO=C(Cn1nc(C2CC2)cc1C(F)F)Nc1ncn(Cc2ccc(Cl)cc2)n1
InChIInChI=1S/C18H17ClF2N6O/c19-13-5-1-11(2-6-13)8-26-10-22-18(25-26)23-16(28)9-27-15(17(20)21)7-14(24-27)12-3-4-12/h1-2,5-7,10,12,17H,3-4,8-9H2,(H,23,25,28)
InChIKeyBSHRGEPVCCXVBF-UHFFFAOYSA-N
XLogP3.63
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.82
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]acetamide
CID 19518175
N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-[3-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]acetamide
CID 19530326
N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]acetamide
CID 19516658
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-[3-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]ethanone
CID 19528055
2-[3-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]acetamide
CID 19530415
2-[4-chloro-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]acetamide
CID 19526872
N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]acetamide
CID 19516665
2-[4-chloro-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]acetamide
CID 19526888
2-[3-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]-N-[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]acetamide
CID 19530332
2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]acetamide
CID 19517990
N-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-2-[3-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]acetamide
CID 19530288
2-[4-chloro-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]acetamide
CID 19526889

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-[3-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]acetamide?
The IUPAC name of N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-[3-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]acetamide (CID 19530319) is N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-[3-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]acetamide.
What is the SMILES notation for N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-[3-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]acetamide?
The canonical SMILES for N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-[3-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]acetamide is O=C(Cn1nc(C2CC2)cc1C(F)F)Nc1ncn(Cc2ccc(Cl)cc2)n1.
What is the InChIKey of N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-[3-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]acetamide?
The InChIKey is BSHRGEPVCCXVBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF2N6O/c19-13-5-1-11(2-6-13)8-26-10-22-18(25-26)23-16(28)9-27-15(17(20)21)7-14(24-27)12-3-4-12/h1-2,5-7,10,12,17H,3-4,8-9H2,(H,23,25,28).
What are the key properties of N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-[3-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]acetamide?
N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-[3-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]acetamide has a molecular weight of 406.82 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-[3-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]acetamide is sourced from PubChem (CID 19530319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).