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

C18H21Cl2N3O3 — CID 8986946

IUPAC[(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate
SMILESCCCCn1nc(C)c(C(=O)O[C@H](C)C(=O)Nc2ccccc2Cl)c1Cl
InChIInChI=1S/C18H21Cl2N3O3/c1-4-5-10-23-16(20)15(11(2)22-23)18(25)26-12(3)17(24)21-14-9-7-6-8-13(14)19/h6-9,12H,4-5,10H2,1-3H3,(H,21,24)/t12-/m1/s1
InChIKeyDQHAVBSPBGQIHN-GFCCVEGCSA-N
MW398.29 g/mol
LogP4.48
Rot. Bonds7

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

[(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate (PubChem CID 8986946) has the molecular formula C18H21Cl2N3O3 and a molecular weight of 398.29 g/mol. Its IUPAC name is [(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate
PubChem CID8986946
Molecular FormulaC18H21Cl2N3O3
Molecular Weight398.29 g/mol
Exact Mass397.10
IUPAC Name[(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate
SMILESCCCCn1nc(C)c(C(=O)O[C@H](C)C(=O)Nc2ccccc2Cl)c1Cl
InChIInChI=1S/C18H21Cl2N3O3/c1-4-5-10-23-16(20)15(11(2)22-23)18(25)26-12(3)17(24)21-14-9-7-6-8-13(14)19/h6-9,12H,4-5,10H2,1-3H3,(H,21,24)/t12-/m1/s1
InChIKeyDQHAVBSPBGQIHN-GFCCVEGCSA-N
XLogP4.48
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.29
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 7978547
[(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 8987070
[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 7978602
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 7978584
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 7978593
[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate
CID 8577085
[(2S)-1-(2-acetylanilino)-1-oxopropan-2-yl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate
CID 8577138
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 7914075
[(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
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate
CID 7904416
[1-(2-chloroanilino)-1-oxopropan-2-yl] 2,3,6-trichlorobenzoate
CID 46617014

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate?
The IUPAC name of [(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate (CID 8986946) is [(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate.
What is the SMILES notation for [(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate?
The canonical SMILES for [(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate is CCCCn1nc(C)c(C(=O)O[C@H](C)C(=O)Nc2ccccc2Cl)c1Cl.
What is the InChIKey of [(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate?
The InChIKey is DQHAVBSPBGQIHN-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H21Cl2N3O3/c1-4-5-10-23-16(20)15(11(2)22-23)18(25)26-12(3)17(24)21-14-9-7-6-8-13(14)19/h6-9,12H,4-5,10H2,1-3H3,(H,21,24)/t12-/m1/s1.
What are the key properties of [(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate?
[(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate has a molecular weight of 398.29 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate is sourced from PubChem (CID 8986946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).