Skip to content

Anastrozole

C17H19N5 — CID 2187

💊View drug profile → anastrozole

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile
SMILESCC(C)(C#N)c1cc(Cn2cncn2)cc(C(C)(C)C#N)c1
InChIInChI=1S/C17H19N5/c1-16(2,9-18)14-5-13(8-22-12-20-11-21-22)6-15(7-14)17(3,4)10-19/h5-7,11-12H,8H2,1-4H3
InChIKeyYBBLVLTVTVSKRW-UHFFFAOYSA-N
MW293.37 g/mol
LogP2.93
Rot. Bonds4

About Anastrozole

Anastrozole (PubChem CID 2187) has the molecular formula C17H19N5 and a molecular weight of 293.37 g/mol. Its IUPAC name is 2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile.

Molecular Properties

Compound NameAnastrozole
PubChem CID2187
Molecular FormulaC17H19N5
Molecular Weight293.37 g/mol
Exact Mass293.16
IUPAC Name2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile
SMILESCC(C)(C#N)c1cc(Cn2cncn2)cc(C(C)(C)C#N)c1
InChIInChI=1S/C17H19N5/c1-16(2,9-18)14-5-13(8-22-12-20-11-21-22)6-15(7-14)17(3,4)10-19/h5-7,11-12H,8H2,1-4H3
InChIKeyYBBLVLTVTVSKRW-UHFFFAOYSA-N
XLogP2.93
TPSA78.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze Anastrozole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Letrozole
CID 3902
Myclobutanil
CID 6336
1-(Phenylmethyl)-1H-1,2,4-triazole
CID 22458
4-(1,2,4-Triazol-1-ylmethyl)benzonitrile
CID 7537616
1-(biphenyl-3-ylmethyl)-1H-1,2,4-triazole
CID 23585406
5-((1H-1,2,4-triazol-1-yl)methyl)biphenyl-2-carbonitrile
CID 23585571
2-(5-((1H-1,2,4-triazol-1-yl)methyl)biphenyl-3-yl)-2-methylpropanenitrile
CID 23585671
4-Phenyl-2-(1,2,4-triazol-1-ylmethyl)benzonitrile
CID 23585567
1-[(3R)-3-phenylpentyl]-1,2,4-triazole
CID 25170487
1-[(3R)-3-phenylheptyl]-1,2,4-triazole
CID 25170670
5-((1H-1,2,4-triazol-1-yl)methyl)biphenyl-3-carbonitrile
CID 45141157

Frequently Asked Questions

What is the IUPAC name of Anastrozole?
The IUPAC name of Anastrozole (CID 2187) is 2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile.
What is the SMILES notation for Anastrozole?
The canonical SMILES for Anastrozole is CC(C)(C#N)c1cc(Cn2cncn2)cc(C(C)(C)C#N)c1.
What is the InChIKey of Anastrozole?
The InChIKey is YBBLVLTVTVSKRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5/c1-16(2,9-18)14-5-13(8-22-12-20-11-21-22)6-15(7-14)17(3,4)10-19/h5-7,11-12H,8H2,1-4H3.
What are the key properties of Anastrozole?
Anastrozole has a molecular weight of 293.37 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for Anastrozole is sourced from PubChem (CID 2187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Browse: Molecules: A · all molecules A–Z · drugs A–Z · protein targets A–Z.

Sources

How this page is built: methodology · editorial policy & corrections.

For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.