[(1R)-1-cyanoethyl] (E)-3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate

C18H18ClN3O3 — CID 7830519

IUPAC[(1R)-1-cyanoethyl] (E)-3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
SMILESCOc1cccc(Cn2nc(C)c(/C=C/C(=O)O[C@H](C)C#N)c2Cl)c1
InChIInChI=1S/C18H18ClN3O3/c1-12(10-20)25-17(23)8-7-16-13(2)21-22(18(16)19)11-14-5-4-6-15(9-14)24-3/h4-9,12H,11H2,1-3H3/b8-7+/t12-/m1/s1
InChIKeyWRWPTHJFIBLFGV-ABZNLYFFSA-N
MW359.81 g/mol
LogP3.37
Rot. Bonds6

About [(1R)-1-cyanoethyl] (E)-3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate

[(1R)-1-cyanoethyl] (E)-3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate (PubChem CID 7830519) has the molecular formula C18H18ClN3O3 and a molecular weight of 359.81 g/mol. Its IUPAC name is [(1R)-1-cyanoethyl] (E)-3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Name[(1R)-1-cyanoethyl] (E)-3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
PubChem CID7830519
Molecular FormulaC18H18ClN3O3
Molecular Weight359.81 g/mol
Exact Mass359.10
IUPAC Name[(1R)-1-cyanoethyl] (E)-3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
SMILESCOc1cccc(Cn2nc(C)c(/C=C/C(=O)O[C@H](C)C#N)c2Cl)c1
InChIInChI=1S/C18H18ClN3O3/c1-12(10-20)25-17(23)8-7-16-13(2)21-22(18(16)19)11-14-5-4-6-15(9-14)24-3/h4-9,12H,11H2,1-3H3/b8-7+/t12-/m1/s1
InChIKeyWRWPTHJFIBLFGV-ABZNLYFFSA-N
XLogP3.37
TPSA77.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.81
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-amino-1-oxopropan-2-yl] (E)-3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 7830513
3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoic acid
CID 3695957
[(1R)-1-cyanoethyl] (E)-3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 7913819
(E)-3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 8865777
(6-chloro-3-pyridinyl)methyl (E)-3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 30752863
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 4780675
(E)-3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]-N-(2-chlorophenyl)prop-2-enamide
CID 8864886
(E)-3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]-N-methyl-N-[(2-methylphenyl)methyl]prop-2-enamide
CID 9088503
(E)-3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]-2-pyridin-2-ylprop-2-enenitrile
CID 47006188
[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
CID 55420515
[(2R)-1-amino-1-oxopropan-2-yl] (E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 7896382
benzyl (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
CID 7913939

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-cyanoethyl] (E)-3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate?
The IUPAC name of [(1R)-1-cyanoethyl] (E)-3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate (CID 7830519) is [(1R)-1-cyanoethyl] (E)-3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate.
What is the SMILES notation for [(1R)-1-cyanoethyl] (E)-3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate?
The canonical SMILES for [(1R)-1-cyanoethyl] (E)-3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate is COc1cccc(Cn2nc(C)c(/C=C/C(=O)O[C@H](C)C#N)c2Cl)c1.
What is the InChIKey of [(1R)-1-cyanoethyl] (E)-3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate?
The InChIKey is WRWPTHJFIBLFGV-ABZNLYFFSA-N. The full InChI is InChI=1S/C18H18ClN3O3/c1-12(10-20)25-17(23)8-7-16-13(2)21-22(18(16)19)11-14-5-4-6-15(9-14)24-3/h4-9,12H,11H2,1-3H3/b8-7+/t12-/m1/s1.
What are the key properties of [(1R)-1-cyanoethyl] (E)-3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate?
[(1R)-1-cyanoethyl] (E)-3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate has a molecular weight of 359.81 g/mol, XLogP of 3.37, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-cyanoethyl] (E)-3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 7830519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).