5-amino-3-[1-cyano-2-(4-ethoxy-3-iodo-5-methoxyphenyl)ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile

C18H18IN5O3 — CID 3111511

IUPAC5-amino-3-[1-cyano-2-(4-ethoxy-3-iodo-5-methoxyphenyl)ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
SMILESCCOc1c(I)cc(C=C(C#N)c2nn(CCO)c(N)c2C#N)cc1OC
InChIInChI=1S/C18H18IN5O3/c1-3-27-17-14(19)7-11(8-15(17)26-2)6-12(9-20)16-13(10-21)18(22)24(23-16)4-5-25/h6-8,25H,3-5,22H2,1-2H3
InChIKeyMLDSNQFWJQNKBZ-UHFFFAOYSA-N
MW479.28 g/mol
LogP2.41
Rot. Bonds7

About 5-amino-3-[1-cyano-2-(4-ethoxy-3-iodo-5-methoxyphenyl)ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile

5-amino-3-[1-cyano-2-(4-ethoxy-3-iodo-5-methoxyphenyl)ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile (PubChem CID 3111511) has the molecular formula C18H18IN5O3 and a molecular weight of 479.28 g/mol. Its IUPAC name is 5-amino-3-[1-cyano-2-(4-ethoxy-3-iodo-5-methoxyphenyl)ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-3-[1-cyano-2-(4-ethoxy-3-iodo-5-methoxyphenyl)ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
PubChem CID3111511
Molecular FormulaC18H18IN5O3
Molecular Weight479.28 g/mol
Exact Mass479.05
IUPAC Name5-amino-3-[1-cyano-2-(4-ethoxy-3-iodo-5-methoxyphenyl)ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
SMILESCCOc1c(I)cc(C=C(C#N)c2nn(CCO)c(N)c2C#N)cc1OC
InChIInChI=1S/C18H18IN5O3/c1-3-27-17-14(19)7-11(8-15(17)26-2)6-12(9-20)16-13(10-21)18(22)24(23-16)4-5-25/h6-8,25H,3-5,22H2,1-2H3
InChIKeyMLDSNQFWJQNKBZ-UHFFFAOYSA-N
XLogP2.41
TPSA130.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.28
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-amino-3-[1-cyano-2-(4-ethoxy-3-methoxyphenyl)ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
CID 2856527
5-amino-3-[(Z)-1-cyano-2-(4-ethoxy-3-methoxyphenyl)ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
CID 5287378
5-amino-3-[(E)-1-cyano-2-(4-methoxyphenyl)ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
CID 92885692
5-amino-3-[2-[4-[2-[5-amino-4-cyano-1-(2-hydroxyethyl)pyrazol-3-yl]-2-cyanoethenyl]phenyl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
CID 3106912
5-amino-3-[1-cyano-2-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
CID 3111465
5-amino-3-[1-cyano-2-[3-methoxy-4-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenoxy]phenyl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
CID 4291169
5-amino-3-[(E)-1-cyano-2-(4-propan-2-ylphenyl)ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
CID 92885646
5-amino-3-[2-(3-bromophenyl)-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
CID 2872404
(E)-2-cyano-3-(4-ethoxy-3-iodo-5-methoxyphenyl)prop-2-enamide
CID 2360173
(Z)-2-cyano-3-(4-ethoxy-3-iodo-5-methoxyphenyl)prop-2-enamide
CID 2360174
5-amino-3-(3-ethoxy-4-methoxyphenyl)-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
CID 68707523
5-amino-3-[(Z)-2-(3-bromo-4,5-dimethoxyphenyl)-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile
CID 5286780

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[1-cyano-2-(4-ethoxy-3-iodo-5-methoxyphenyl)ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-3-[1-cyano-2-(4-ethoxy-3-iodo-5-methoxyphenyl)ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile (CID 3111511) is 5-amino-3-[1-cyano-2-(4-ethoxy-3-iodo-5-methoxyphenyl)ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-3-[1-cyano-2-(4-ethoxy-3-iodo-5-methoxyphenyl)ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-3-[1-cyano-2-(4-ethoxy-3-iodo-5-methoxyphenyl)ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile is CCOc1c(I)cc(C=C(C#N)c2nn(CCO)c(N)c2C#N)cc1OC.
What is the InChIKey of 5-amino-3-[1-cyano-2-(4-ethoxy-3-iodo-5-methoxyphenyl)ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?
The InChIKey is MLDSNQFWJQNKBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18IN5O3/c1-3-27-17-14(19)7-11(8-15(17)26-2)6-12(9-20)16-13(10-21)18(22)24(23-16)4-5-25/h6-8,25H,3-5,22H2,1-2H3.
What are the key properties of 5-amino-3-[1-cyano-2-(4-ethoxy-3-iodo-5-methoxyphenyl)ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?
5-amino-3-[1-cyano-2-(4-ethoxy-3-iodo-5-methoxyphenyl)ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile has a molecular weight of 479.28 g/mol, XLogP of 2.41, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[1-cyano-2-(4-ethoxy-3-iodo-5-methoxyphenyl)ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 3111511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).