methyl (E)-4-[[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]amino]-4-oxobut-2-enoate

C18H17ClN4O3 — CID 155527154

IUPACmethyl (E)-4-[[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]amino]-4-oxobut-2-enoate
SMILESCOC(=O)/C=C/C(=O)N[C@@H](C)Cn1ccc(-c2ccc(C#N)c(Cl)c2)n1
InChIInChI=1S/C18H17ClN4O3/c1-12(21-17(24)5-6-18(25)26-2)11-23-8-7-16(22-23)13-3-4-14(10-20)15(19)9-13/h3-9,12H,11H2,1-2H3,(H,21,24)/b6-5+/t12-/m0/s1
InChIKeyWEXLXNMZSGMPLS-FYJFLYSWSA-N
MW372.81 g/mol
LogP2.31
Rot. Bonds6

About methyl (E)-4-[[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]amino]-4-oxobut-2-enoate

methyl (E)-4-[[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]amino]-4-oxobut-2-enoate (PubChem CID 155527154) has the molecular formula C18H17ClN4O3 and a molecular weight of 372.81 g/mol. Its IUPAC name is methyl (E)-4-[[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]amino]-4-oxobut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]amino]-4-oxobut-2-enoate
PubChem CID155527154
Molecular FormulaC18H17ClN4O3
Molecular Weight372.81 g/mol
Exact Mass372.10
IUPAC Namemethyl (E)-4-[[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]amino]-4-oxobut-2-enoate
SMILESCOC(=O)/C=C/C(=O)N[C@@H](C)Cn1ccc(-c2ccc(C#N)c(Cl)c2)n1
InChIInChI=1S/C18H17ClN4O3/c1-12(21-17(24)5-6-18(25)26-2)11-23-8-7-16(22-23)13-3-4-14(10-20)15(19)9-13/h3-9,12H,11H2,1-2H3,(H,21,24)/b6-5+/t12-/m0/s1
InChIKeyWEXLXNMZSGMPLS-FYJFLYSWSA-N
XLogP2.31
TPSA97.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.81
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]amino]-4-oxobut-2-enoate?
The IUPAC name of methyl (E)-4-[[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]amino]-4-oxobut-2-enoate (CID 155527154) is methyl (E)-4-[[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]amino]-4-oxobut-2-enoate.
What is the SMILES notation for methyl (E)-4-[[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]amino]-4-oxobut-2-enoate?
The canonical SMILES for methyl (E)-4-[[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]amino]-4-oxobut-2-enoate is COC(=O)/C=C/C(=O)N[C@@H](C)Cn1ccc(-c2ccc(C#N)c(Cl)c2)n1.
What is the InChIKey of methyl (E)-4-[[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]amino]-4-oxobut-2-enoate?
The InChIKey is WEXLXNMZSGMPLS-FYJFLYSWSA-N. The full InChI is InChI=1S/C18H17ClN4O3/c1-12(21-17(24)5-6-18(25)26-2)11-23-8-7-16(22-23)13-3-4-14(10-20)15(19)9-13/h3-9,12H,11H2,1-2H3,(H,21,24)/b6-5+/t12-/m0/s1.
What are the key properties of methyl (E)-4-[[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]amino]-4-oxobut-2-enoate?
methyl (E)-4-[[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]amino]-4-oxobut-2-enoate has a molecular weight of 372.81 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]amino]-4-oxobut-2-enoate is sourced from PubChem (CID 155527154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).