methyl 2-[4-[(4R)-6-amino-5-cyano-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazol-4-yl]-5-chloro-2-ethoxyphenoxy]acetate

C25H23ClN4O5 — CID 1314330

IUPACmethyl 2-[4-[(4R)-6-amino-5-cyano-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazol-4-yl]-5-chloro-2-ethoxyphenoxy]acetate
SMILESCCOc1cc([C@H]2C(C#N)=C(N)Oc3c2c(C)nn3-c2ccccc2)c(Cl)cc1OCC(=O)OC
InChIInChI=1S/C25H23ClN4O5/c1-4-33-19-10-16(18(26)11-20(19)34-13-21(31)32-3)23-17(12-27)24(28)35-25-22(23)14(2)29-30(25)15-8-6-5-7-9-15/h5-11,23H,4,13,28H2,1-3H3/t23-/m0/s1
InChIKeyAKCHAGQLBIHYPU-QHCPKHFHSA-N
MW494.94 g/mol
LogP4.00
Rot. Bonds7

About methyl 2-[4-[(4R)-6-amino-5-cyano-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazol-4-yl]-5-chloro-2-ethoxyphenoxy]acetate

methyl 2-[4-[(4R)-6-amino-5-cyano-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazol-4-yl]-5-chloro-2-ethoxyphenoxy]acetate (PubChem CID 1314330) has the molecular formula C25H23ClN4O5 and a molecular weight of 494.94 g/mol. Its IUPAC name is methyl 2-[4-[(4R)-6-amino-5-cyano-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazol-4-yl]-5-chloro-2-ethoxyphenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(4R)-6-amino-5-cyano-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazol-4-yl]-5-chloro-2-ethoxyphenoxy]acetate
PubChem CID1314330
Molecular FormulaC25H23ClN4O5
Molecular Weight494.94 g/mol
Exact Mass494.14
IUPAC Namemethyl 2-[4-[(4R)-6-amino-5-cyano-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazol-4-yl]-5-chloro-2-ethoxyphenoxy]acetate
SMILESCCOc1cc([C@H]2C(C#N)=C(N)Oc3c2c(C)nn3-c2ccccc2)c(Cl)cc1OCC(=O)OC
InChIInChI=1S/C25H23ClN4O5/c1-4-33-19-10-16(18(26)11-20(19)34-13-21(31)32-3)23-17(12-27)24(28)35-25-22(23)14(2)29-30(25)15-8-6-5-7-9-15/h5-11,23H,4,13,28H2,1-3H3/t23-/m0/s1
InChIKeyAKCHAGQLBIHYPU-QHCPKHFHSA-N
XLogP4.00
TPSA121.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.94
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dhp_amino_CN_B(9)', 'substructure': 'N/A'}

Analyze methyl 2-[4-[(4R)-6-amino-5-cyano-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazol-4-yl]-5-chloro-2-ethoxyphenoxy]acetate with MolForge

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Launch Full Analysis

Related Compounds

(4S)-6-amino-4-(5-bromo-2-ethoxyphenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 1041826
6-amino-4-(1-ethyl-3-methylpyrazol-4-yl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 19334674
3-[6-amino-5-cyano-4-[4-(2-ethoxy-2-oxoethoxy)-3-methoxyphenyl]-3-methyl-4H-pyrano[3,2-d]pyrazol-1-yl]benzoic acid
CID 50888849
(4S)-6-amino-4-(2,5-dimethoxyphenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 1252596
(4R)-6-amino-4-(3,4-dichlorophenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 983475
6-amino-3-methyl-4-(2-methylphenyl)-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 3123533
3-[6-amino-5-cyano-4-[4-(cyanomethoxy)-3-ethoxyphenyl]-3-methyl-4H-pyrano[3,2-d]pyrazol-1-yl]benzoic acid
CID 50888777
(4R)-6-amino-3-methyl-1-phenyl-4-pyridin-2-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 679346
6-amino-4-(2-iodophenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 21177783
2-[4-[6-amino-1-(3-chlorophenyl)-5-cyano-3-methyl-4H-pyrano[3,2-d]pyrazol-4-yl]-2-methoxyphenoxy]acetamide
CID 5211274
6-amino-3-methyl-4-naphthalen-1-yl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 2839102
(4R)-6-amino-4-(2-bromophenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 1114946

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(4R)-6-amino-5-cyano-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazol-4-yl]-5-chloro-2-ethoxyphenoxy]acetate?
The IUPAC name of methyl 2-[4-[(4R)-6-amino-5-cyano-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazol-4-yl]-5-chloro-2-ethoxyphenoxy]acetate (CID 1314330) is methyl 2-[4-[(4R)-6-amino-5-cyano-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazol-4-yl]-5-chloro-2-ethoxyphenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[(4R)-6-amino-5-cyano-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazol-4-yl]-5-chloro-2-ethoxyphenoxy]acetate?
The canonical SMILES for methyl 2-[4-[(4R)-6-amino-5-cyano-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazol-4-yl]-5-chloro-2-ethoxyphenoxy]acetate is CCOc1cc([C@H]2C(C#N)=C(N)Oc3c2c(C)nn3-c2ccccc2)c(Cl)cc1OCC(=O)OC.
What is the InChIKey of methyl 2-[4-[(4R)-6-amino-5-cyano-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazol-4-yl]-5-chloro-2-ethoxyphenoxy]acetate?
The InChIKey is AKCHAGQLBIHYPU-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H23ClN4O5/c1-4-33-19-10-16(18(26)11-20(19)34-13-21(31)32-3)23-17(12-27)24(28)35-25-22(23)14(2)29-30(25)15-8-6-5-7-9-15/h5-11,23H,4,13,28H2,1-3H3/t23-/m0/s1.
What are the key properties of methyl 2-[4-[(4R)-6-amino-5-cyano-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazol-4-yl]-5-chloro-2-ethoxyphenoxy]acetate?
methyl 2-[4-[(4R)-6-amino-5-cyano-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazol-4-yl]-5-chloro-2-ethoxyphenoxy]acetate has a molecular weight of 494.94 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(4R)-6-amino-5-cyano-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazol-4-yl]-5-chloro-2-ethoxyphenoxy]acetate is sourced from PubChem (CID 1314330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).