N-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-1-(6-ethoxypyridazin-3-yl)-N-ethyl-5-methylpyrazole-4-carboxamide

C22H25ClN6O3 — CID 34354736

IUPACN-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-1-(6-ethoxypyridazin-3-yl)-N-ethyl-5-methylpyrazole-4-carboxamide
SMILESCCOc1ccc(-n2ncc(C(=O)N(CC)CC(=O)Nc3cc(Cl)ccc3C)c2C)nn1
InChIInChI=1S/C22H25ClN6O3/c1-5-28(13-20(30)25-18-11-16(23)8-7-14(18)3)22(31)17-12-24-29(15(17)4)19-9-10-21(27-26-19)32-6-2/h7-12H,5-6,13H2,1-4H3,(H,25,30)
InChIKeyZYYGJLTTXVDJFF-UHFFFAOYSA-N
MW456.93 g/mol
LogP3.43
Rot. Bonds8

About N-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-1-(6-ethoxypyridazin-3-yl)-N-ethyl-5-methylpyrazole-4-carboxamide

N-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-1-(6-ethoxypyridazin-3-yl)-N-ethyl-5-methylpyrazole-4-carboxamide (PubChem CID 34354736) has the molecular formula C22H25ClN6O3 and a molecular weight of 456.93 g/mol. Its IUPAC name is N-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-1-(6-ethoxypyridazin-3-yl)-N-ethyl-5-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-1-(6-ethoxypyridazin-3-yl)-N-ethyl-5-methylpyrazole-4-carboxamide
PubChem CID34354736
Molecular FormulaC22H25ClN6O3
Molecular Weight456.93 g/mol
Exact Mass456.17
IUPAC NameN-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-1-(6-ethoxypyridazin-3-yl)-N-ethyl-5-methylpyrazole-4-carboxamide
SMILESCCOc1ccc(-n2ncc(C(=O)N(CC)CC(=O)Nc3cc(Cl)ccc3C)c2C)nn1
InChIInChI=1S/C22H25ClN6O3/c1-5-28(13-20(30)25-18-11-16(23)8-7-14(18)3)22(31)17-12-24-29(15(17)4)19-9-10-21(27-26-19)32-6-2/h7-12H,5-6,13H2,1-4H3,(H,25,30)
InChIKeyZYYGJLTTXVDJFF-UHFFFAOYSA-N
XLogP3.43
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.93
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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N-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-4-(2,5-dioxopyrrolidin-1-yl)-N-ethylbenzamide
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CID 9017928
N-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-N-ethyl-2-(2-oxoquinoxalin-1-yl)acetamide
CID 24686704
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CID 108788906
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CID 8539829
[2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethylamino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
CID 8644595
(2R)-2-[[1-(6-ethoxypyridazin-3-yl)-5-methylpyrazole-4-carbonyl]amino]-4-methylpentanoic acid
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N-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]-N-ethylpropanamide
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Frequently Asked Questions

What is the IUPAC name of N-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-1-(6-ethoxypyridazin-3-yl)-N-ethyl-5-methylpyrazole-4-carboxamide?
The IUPAC name of N-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-1-(6-ethoxypyridazin-3-yl)-N-ethyl-5-methylpyrazole-4-carboxamide (CID 34354736) is N-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-1-(6-ethoxypyridazin-3-yl)-N-ethyl-5-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-1-(6-ethoxypyridazin-3-yl)-N-ethyl-5-methylpyrazole-4-carboxamide?
The canonical SMILES for N-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-1-(6-ethoxypyridazin-3-yl)-N-ethyl-5-methylpyrazole-4-carboxamide is CCOc1ccc(-n2ncc(C(=O)N(CC)CC(=O)Nc3cc(Cl)ccc3C)c2C)nn1.
What is the InChIKey of N-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-1-(6-ethoxypyridazin-3-yl)-N-ethyl-5-methylpyrazole-4-carboxamide?
The InChIKey is ZYYGJLTTXVDJFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN6O3/c1-5-28(13-20(30)25-18-11-16(23)8-7-14(18)3)22(31)17-12-24-29(15(17)4)19-9-10-21(27-26-19)32-6-2/h7-12H,5-6,13H2,1-4H3,(H,25,30).
What are the key properties of N-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-1-(6-ethoxypyridazin-3-yl)-N-ethyl-5-methylpyrazole-4-carboxamide?
N-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-1-(6-ethoxypyridazin-3-yl)-N-ethyl-5-methylpyrazole-4-carboxamide has a molecular weight of 456.93 g/mol, XLogP of 3.43, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-1-(6-ethoxypyridazin-3-yl)-N-ethyl-5-methylpyrazole-4-carboxamide is sourced from PubChem (CID 34354736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).