[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate

C19H23Cl2N3O3 — CID 8577085

IUPAC[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate
SMILESCc1nn(CC(C)C)c(Cl)c1C(=O)O[C@H](C)C(=O)Nc1cccc(Cl)c1C
InChIInChI=1S/C19H23Cl2N3O3/c1-10(2)9-24-17(21)16(12(4)23-24)19(26)27-13(5)18(25)22-15-8-6-7-14(20)11(15)3/h6-8,10,13H,9H2,1-5H3,(H,22,25)/t13-/m1/s1
InChIKeyJUYRKSPCDPFHNO-CYBMUJFWSA-N
MW412.32 g/mol
LogP4.65
Rot. Bonds6

About [(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate

[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate (PubChem CID 8577085) has the molecular formula C19H23Cl2N3O3 and a molecular weight of 412.32 g/mol. Its IUPAC name is [(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate
PubChem CID8577085
Molecular FormulaC19H23Cl2N3O3
Molecular Weight412.32 g/mol
Exact Mass411.11
IUPAC Name[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate
SMILESCc1nn(CC(C)C)c(Cl)c1C(=O)O[C@H](C)C(=O)Nc1cccc(Cl)c1C
InChIInChI=1S/C19H23Cl2N3O3/c1-10(2)9-24-17(21)16(12(4)23-24)19(26)27-13(5)18(25)22-15-8-6-7-14(20)11(15)3/h6-8,10,13H,9H2,1-5H3,(H,22,25)/t13-/m1/s1
InChIKeyJUYRKSPCDPFHNO-CYBMUJFWSA-N
XLogP4.65
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.32
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(2-acetylanilino)-1-oxopropan-2-yl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate
CID 8577138
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate
CID 7904416
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate
CID 7904217
[(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 8986946
[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate
CID 7904447
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 7914075
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 7978547
[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 2417737
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 2417736
[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 55420634
[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 8737066
[(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 8987070

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate?
The IUPAC name of [(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate (CID 8577085) is [(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate.
What is the SMILES notation for [(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate?
The canonical SMILES for [(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate is Cc1nn(CC(C)C)c(Cl)c1C(=O)O[C@H](C)C(=O)Nc1cccc(Cl)c1C.
What is the InChIKey of [(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate?
The InChIKey is JUYRKSPCDPFHNO-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H23Cl2N3O3/c1-10(2)9-24-17(21)16(12(4)23-24)19(26)27-13(5)18(25)22-15-8-6-7-14(20)11(15)3/h6-8,10,13H,9H2,1-5H3,(H,22,25)/t13-/m1/s1.
What are the key properties of [(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate?
[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate has a molecular weight of 412.32 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate is sourced from PubChem (CID 8577085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).