ethyl (4R)-6-amino-4-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-5-cyano-2-propyl-4H-pyran-3-carboxylate

C22H23ClN4O3 — CID 1089598

IUPACethyl (4R)-6-amino-4-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-5-cyano-2-propyl-4H-pyran-3-carboxylate
SMILESCCCC1=C(C(=O)OCC)[C@H](c2c(C)nn(-c3ccccc3)c2Cl)C(C#N)=C(N)O1
InChIInChI=1S/C22H23ClN4O3/c1-4-9-16-19(22(28)29-5-2)18(15(12-24)21(25)30-16)17-13(3)26-27(20(17)23)14-10-7-6-8-11-14/h6-8,10-11,18H,4-5,9,25H2,1-3H3/t18-/m0/s1
InChIKeyJOMPOPOEVBEWNN-SFHVURJKSA-N
MW426.90 g/mol
LogP4.26
Rot. Bonds6

About ethyl (4R)-6-amino-4-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-5-cyano-2-propyl-4H-pyran-3-carboxylate

ethyl (4R)-6-amino-4-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-5-cyano-2-propyl-4H-pyran-3-carboxylate (PubChem CID 1089598) has the molecular formula C22H23ClN4O3 and a molecular weight of 426.90 g/mol. Its IUPAC name is ethyl (4R)-6-amino-4-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-5-cyano-2-propyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-6-amino-4-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-5-cyano-2-propyl-4H-pyran-3-carboxylate
PubChem CID1089598
Molecular FormulaC22H23ClN4O3
Molecular Weight426.90 g/mol
Exact Mass426.15
IUPAC Nameethyl (4R)-6-amino-4-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-5-cyano-2-propyl-4H-pyran-3-carboxylate
SMILESCCCC1=C(C(=O)OCC)[C@H](c2c(C)nn(-c3ccccc3)c2Cl)C(C#N)=C(N)O1
InChIInChI=1S/C22H23ClN4O3/c1-4-9-16-19(22(28)29-5-2)18(15(12-24)21(25)30-16)17-13(3)26-27(20(17)23)14-10-7-6-8-11-14/h6-8,10-11,18H,4-5,9,25H2,1-3H3/t18-/m0/s1
InChIKeyJOMPOPOEVBEWNN-SFHVURJKSA-N
XLogP4.26
TPSA103.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.90
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-6-amino-4-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-5-cyano-2-propyl-4H-pyran-3-carboxylate?
The IUPAC name of ethyl (4R)-6-amino-4-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-5-cyano-2-propyl-4H-pyran-3-carboxylate (CID 1089598) is ethyl (4R)-6-amino-4-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-5-cyano-2-propyl-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl (4R)-6-amino-4-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-5-cyano-2-propyl-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl (4R)-6-amino-4-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-5-cyano-2-propyl-4H-pyran-3-carboxylate is CCCC1=C(C(=O)OCC)[C@H](c2c(C)nn(-c3ccccc3)c2Cl)C(C#N)=C(N)O1.
What is the InChIKey of ethyl (4R)-6-amino-4-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-5-cyano-2-propyl-4H-pyran-3-carboxylate?
The InChIKey is JOMPOPOEVBEWNN-SFHVURJKSA-N. The full InChI is InChI=1S/C22H23ClN4O3/c1-4-9-16-19(22(28)29-5-2)18(15(12-24)21(25)30-16)17-13(3)26-27(20(17)23)14-10-7-6-8-11-14/h6-8,10-11,18H,4-5,9,25H2,1-3H3/t18-/m0/s1.
What are the key properties of ethyl (4R)-6-amino-4-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-5-cyano-2-propyl-4H-pyran-3-carboxylate?
ethyl (4R)-6-amino-4-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-5-cyano-2-propyl-4H-pyran-3-carboxylate has a molecular weight of 426.90 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-6-amino-4-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-5-cyano-2-propyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 1089598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).