ethyl 6-amino-5-cyano-4-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate

C21H21N5O6 — CID 169391206

IUPACethyl 6-amino-5-cyano-4-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(OC)c(Cn2cc([N+](=O)[O-])cn2)c1
InChIInChI=1S/C21H21N5O6/c1-4-31-21(27)18-12(2)32-20(23)16(8-22)19(18)13-5-6-17(30-3)14(7-13)10-25-11-15(9-24-25)26(28)29/h5-7,9,11,19H,4,10,23H2,1-3H3
InChIKeyUIANZSQWQHOVJJ-UHFFFAOYSA-N
MW439.43 g/mol
LogP2.49
Rot. Bonds7

About ethyl 6-amino-5-cyano-4-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate

ethyl 6-amino-5-cyano-4-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate (PubChem CID 169391206) has the molecular formula C21H21N5O6 and a molecular weight of 439.43 g/mol. Its IUPAC name is ethyl 6-amino-5-cyano-4-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-5-cyano-4-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate
PubChem CID169391206
Molecular FormulaC21H21N5O6
Molecular Weight439.43 g/mol
Exact Mass439.15
IUPAC Nameethyl 6-amino-5-cyano-4-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(OC)c(Cn2cc([N+](=O)[O-])cn2)c1
InChIInChI=1S/C21H21N5O6/c1-4-31-21(27)18-12(2)32-20(23)16(8-22)19(18)13-5-6-17(30-3)14(7-13)10-25-11-15(9-24-25)26(28)29/h5-7,9,11,19H,4,10,23H2,1-3H3
InChIKeyUIANZSQWQHOVJJ-UHFFFAOYSA-N
XLogP2.49
TPSA155.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.43
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 6-amino-5-cyano-4-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 6-amino-4-[3-(chloromethyl)-4-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 169390498
ethyl 6-amino-5-cyano-2-methyl-4-(4-nitrophenyl)-4H-pyran-3-carboxylate
CID 2831069
ethyl 6-amino-5-cyano-4-[4-methoxy-3-[(4-methyl-2-nitrophenoxy)methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169391200
5-amino-7-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-2-methyl-4-(4-methylphenyl)-7H-[1,3]oxazolo[5,4-b]pyridine-6-carbonitrile
CID 23792988
ethyl 6-amino-5-cyano-4-[4-methoxy-3-[(3-methoxyphenoxy)methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169392052
ethyl 6-amino-5-cyano-4-[4-ethoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169391958
ethyl 6-amino-5-cyano-4-(4-methoxy-3-phenylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169392426
ethyl 6-amino-5-cyano-4-(3-methoxy-4-pentoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169391017
ethyl 6-amino-4-[3-[(4-chloro-3-methylphenoxy)methyl]-4-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 169391211
methyl 6-amino-5-cyano-4-(3,4-dimethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 2893094
ethyl 6-amino-5-cyano-4-(2,4-dinitrophenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169390304
ethyl 6-amino-5-cyano-4-[3-[(dimethylamino)methyl]-4-propan-2-yloxyphenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169391302

Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-5-cyano-4-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate?
The IUPAC name of ethyl 6-amino-5-cyano-4-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate (CID 169391206) is ethyl 6-amino-5-cyano-4-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl 6-amino-5-cyano-4-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl 6-amino-5-cyano-4-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate is CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(OC)c(Cn2cc([N+](=O)[O-])cn2)c1.
What is the InChIKey of ethyl 6-amino-5-cyano-4-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate?
The InChIKey is UIANZSQWQHOVJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O6/c1-4-31-21(27)18-12(2)32-20(23)16(8-22)19(18)13-5-6-17(30-3)14(7-13)10-25-11-15(9-24-25)26(28)29/h5-7,9,11,19H,4,10,23H2,1-3H3.
What are the key properties of ethyl 6-amino-5-cyano-4-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate?
ethyl 6-amino-5-cyano-4-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate has a molecular weight of 439.43 g/mol, XLogP of 2.49, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-amino-5-cyano-4-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 169391206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).