N-[1-(2-cyanoethyl)-5-methylpyrazol-3-yl]-4-hydroxy-1-(2,4,6-trichlorophenyl)pyrazole-3-carboxamide

C17H13Cl3N6O2 — CID 166193506

IUPACN-[1-(2-cyanoethyl)-5-methylpyrazol-3-yl]-4-hydroxy-1-(2,4,6-trichlorophenyl)pyrazole-3-carboxamide
SMILESCc1cc(NC(=O)c2nn(-c3c(Cl)cc(Cl)cc3Cl)cc2O)nn1CCC#N
InChIInChI=1S/C17H13Cl3N6O2/c1-9-5-14(23-25(9)4-2-3-21)22-17(28)15-13(27)8-26(24-15)16-11(19)6-10(18)7-12(16)20/h5-8,27H,2,4H2,1H3,(H,22,23,28)
InChIKeyPSYLXGOZROFKBE-UHFFFAOYSA-N
MW439.69 g/mol
LogP4.21
Rot. Bonds5

About N-[1-(2-cyanoethyl)-5-methylpyrazol-3-yl]-4-hydroxy-1-(2,4,6-trichlorophenyl)pyrazole-3-carboxamide

N-[1-(2-cyanoethyl)-5-methylpyrazol-3-yl]-4-hydroxy-1-(2,4,6-trichlorophenyl)pyrazole-3-carboxamide (PubChem CID 166193506) has the molecular formula C17H13Cl3N6O2 and a molecular weight of 439.69 g/mol. Its IUPAC name is N-[1-(2-cyanoethyl)-5-methylpyrazol-3-yl]-4-hydroxy-1-(2,4,6-trichlorophenyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-(2-cyanoethyl)-5-methylpyrazol-3-yl]-4-hydroxy-1-(2,4,6-trichlorophenyl)pyrazole-3-carboxamide
PubChem CID166193506
Molecular FormulaC17H13Cl3N6O2
Molecular Weight439.69 g/mol
Exact Mass438.02
IUPAC NameN-[1-(2-cyanoethyl)-5-methylpyrazol-3-yl]-4-hydroxy-1-(2,4,6-trichlorophenyl)pyrazole-3-carboxamide
SMILESCc1cc(NC(=O)c2nn(-c3c(Cl)cc(Cl)cc3Cl)cc2O)nn1CCC#N
InChIInChI=1S/C17H13Cl3N6O2/c1-9-5-14(23-25(9)4-2-3-21)22-17(28)15-13(27)8-26(24-15)16-11(19)6-10(18)7-12(16)20/h5-8,27H,2,4H2,1H3,(H,22,23,28)
InChIKeyPSYLXGOZROFKBE-UHFFFAOYSA-N
XLogP4.21
TPSA108.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.69
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2S,4S)-N-[1-(2-cyanoethyl)-5-methylpyrazol-3-yl]-4-methoxy-1-methylpyrrolidine-2-carboxamide
CID 128986038
1-[1-(2-cyanoethyl)-5-methylpyrazol-3-yl]-3-[[(1S,2R)-2-hydroxycyclopentyl]methyl]urea
CID 97253548
(3S,4S)-1-benzyl-N-[1-(2-cyanoethyl)-5-methylpyrazol-3-yl]-4-methylpyrrolidine-3-carboxamide
CID 128986087
N-[1-(2-cyanoethyl)-5-methylpyrazol-3-yl]-2-ethyloxane-3-carboxamide
CID 128995921
4-bromo-N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-1-ethylpyrazole-3-carboxamide
CID 19283969
N-(1-benzyl-5-methylpyrazol-3-yl)-2,4-dichlorobenzamide
CID 19335076
N-[1-(2-cyanoethyl)-5-methylpyrazol-3-yl]-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboxamide
CID 136534539
3-[(1-benzyl-5-methylpyrazol-3-yl)carbamoyl]-1-methylpyrazole-4-carboxylic acid
CID 19498375
3-(5-methyl-3-propan-2-ylpyrazol-1-yl)propanenitrile
CID 176666058
1-(2,4-dichloro-6-nitrophenyl)-4-hydroxypyrazole-3-carboxylic acid
CID 43381249
3-N,5-N-bis(1-ethyl-5-methylpyrazol-3-yl)-1-methylpyrazole-3,5-dicarboxamide
CID 29097386
(2R,3R)-N-[1-(2-cyanoethyl)-5-methylpyrazol-3-yl]-2-(2-methylpyrazol-3-yl)oxane-3-carboxamide
CID 128986031

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-cyanoethyl)-5-methylpyrazol-3-yl]-4-hydroxy-1-(2,4,6-trichlorophenyl)pyrazole-3-carboxamide?
The IUPAC name of N-[1-(2-cyanoethyl)-5-methylpyrazol-3-yl]-4-hydroxy-1-(2,4,6-trichlorophenyl)pyrazole-3-carboxamide (CID 166193506) is N-[1-(2-cyanoethyl)-5-methylpyrazol-3-yl]-4-hydroxy-1-(2,4,6-trichlorophenyl)pyrazole-3-carboxamide.
What is the SMILES notation for N-[1-(2-cyanoethyl)-5-methylpyrazol-3-yl]-4-hydroxy-1-(2,4,6-trichlorophenyl)pyrazole-3-carboxamide?
The canonical SMILES for N-[1-(2-cyanoethyl)-5-methylpyrazol-3-yl]-4-hydroxy-1-(2,4,6-trichlorophenyl)pyrazole-3-carboxamide is Cc1cc(NC(=O)c2nn(-c3c(Cl)cc(Cl)cc3Cl)cc2O)nn1CCC#N.
What is the InChIKey of N-[1-(2-cyanoethyl)-5-methylpyrazol-3-yl]-4-hydroxy-1-(2,4,6-trichlorophenyl)pyrazole-3-carboxamide?
The InChIKey is PSYLXGOZROFKBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl3N6O2/c1-9-5-14(23-25(9)4-2-3-21)22-17(28)15-13(27)8-26(24-15)16-11(19)6-10(18)7-12(16)20/h5-8,27H,2,4H2,1H3,(H,22,23,28).
What are the key properties of N-[1-(2-cyanoethyl)-5-methylpyrazol-3-yl]-4-hydroxy-1-(2,4,6-trichlorophenyl)pyrazole-3-carboxamide?
N-[1-(2-cyanoethyl)-5-methylpyrazol-3-yl]-4-hydroxy-1-(2,4,6-trichlorophenyl)pyrazole-3-carboxamide has a molecular weight of 439.69 g/mol, XLogP of 4.21, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-cyanoethyl)-5-methylpyrazol-3-yl]-4-hydroxy-1-(2,4,6-trichlorophenyl)pyrazole-3-carboxamide is sourced from PubChem (CID 166193506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).