[(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate

C19H23Cl2N3O3 — CID 8987070

IUPAC[(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate
SMILESCCCCn1nc(C)c(C(=O)O[C@H](C)C(=O)Nc2cc(Cl)ccc2C)c1Cl
InChIInChI=1S/C19H23Cl2N3O3/c1-5-6-9-24-17(21)16(12(3)23-24)19(26)27-13(4)18(25)22-15-10-14(20)8-7-11(15)2/h7-8,10,13H,5-6,9H2,1-4H3,(H,22,25)/t13-/m1/s1
InChIKeyZSVTYWGFYUETFR-CYBMUJFWSA-N
MW412.32 g/mol
LogP4.79
Rot. Bonds7

About [(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate

[(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate (PubChem CID 8987070) has the molecular formula C19H23Cl2N3O3 and a molecular weight of 412.32 g/mol. Its IUPAC name is [(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate
PubChem CID8987070
Molecular FormulaC19H23Cl2N3O3
Molecular Weight412.32 g/mol
Exact Mass411.11
IUPAC Name[(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate
SMILESCCCCn1nc(C)c(C(=O)O[C@H](C)C(=O)Nc2cc(Cl)ccc2C)c1Cl
InChIInChI=1S/C19H23Cl2N3O3/c1-5-6-9-24-17(21)16(12(3)23-24)19(26)27-13(4)18(25)22-15-10-14(20)8-7-11(15)2/h7-8,10,13H,5-6,9H2,1-4H3,(H,22,25)/t13-/m1/s1
InChIKeyZSVTYWGFYUETFR-CYBMUJFWSA-N
XLogP4.79
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.32
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 8986946
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 7978642
[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 1-butyl-6-oxopyridazine-3-carboxylate
CID 18283472
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 7978547
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 7978584
[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 7978602
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 7978593
[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 8882004
[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 55420634
[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 4-hexoxybenzoate
CID 5066963
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 7914075
[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
CID 8987130

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate?
The IUPAC name of [(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate (CID 8987070) is [(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate.
What is the SMILES notation for [(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate?
The canonical SMILES for [(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate is CCCCn1nc(C)c(C(=O)O[C@H](C)C(=O)Nc2cc(Cl)ccc2C)c1Cl.
What is the InChIKey of [(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate?
The InChIKey is ZSVTYWGFYUETFR-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H23Cl2N3O3/c1-5-6-9-24-17(21)16(12(3)23-24)19(26)27-13(4)18(25)22-15-10-14(20)8-7-11(15)2/h7-8,10,13H,5-6,9H2,1-4H3,(H,22,25)/t13-/m1/s1.
What are the key properties of [(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate?
[(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate has a molecular weight of 412.32 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate is sourced from PubChem (CID 8987070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).