ethyl 1-[1-[(4-ethylcyclohexyl)methyl]-3-fluoro-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate

C21H27FN6O3 — CID 123467660

IUPACethyl 1-[1-[(4-ethylcyclohexyl)methyl]-3-fluoro-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc(OC)c3c(n2)c(F)nn3CC2CCC(CC)CC2)c1
InChIInChI=1S/C21H27FN6O3/c1-4-13-6-8-14(9-7-13)11-27-17-16(18(22)26-27)24-21(25-19(17)30-3)28-12-15(10-23-28)20(29)31-5-2/h10,12-14H,4-9,11H2,1-3H3
InChIKeyORGJRZLCOBEHBT-UHFFFAOYSA-N
MW430.48 g/mol
LogP3.55
Rot. Bonds7

About ethyl 1-[1-[(4-ethylcyclohexyl)methyl]-3-fluoro-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate

ethyl 1-[1-[(4-ethylcyclohexyl)methyl]-3-fluoro-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate (PubChem CID 123467660) has the molecular formula C21H27FN6O3 and a molecular weight of 430.48 g/mol. Its IUPAC name is ethyl 1-[1-[(4-ethylcyclohexyl)methyl]-3-fluoro-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-[(4-ethylcyclohexyl)methyl]-3-fluoro-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
PubChem CID123467660
Molecular FormulaC21H27FN6O3
Molecular Weight430.48 g/mol
Exact Mass430.21
IUPAC Nameethyl 1-[1-[(4-ethylcyclohexyl)methyl]-3-fluoro-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc(OC)c3c(n2)c(F)nn3CC2CCC(CC)CC2)c1
InChIInChI=1S/C21H27FN6O3/c1-4-13-6-8-14(9-7-13)11-27-17-16(18(22)26-27)24-21(25-19(17)30-3)28-12-15(10-23-28)20(29)31-5-2/h10,12-14H,4-9,11H2,1-3H3
InChIKeyORGJRZLCOBEHBT-UHFFFAOYSA-N
XLogP3.55
TPSA96.95 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.48
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 1-[1-[(4-ethylcyclohexyl)methyl]-3-fluoro-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate 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

CID 118323850
CID 118323850
CID 118323852
CID 118323852
CID 118323855
CID 118323855
CID 118323867
CID 118323867
CID 118323870
CID 118323870
CID 118323887
CID 118323887
CID 118323891
CID 118323891
CID 118323897
CID 118323897
CID 123137502
CID 123137502
CID 123138004
CID 123138004
CID 123139011
CID 123139011
CID 123142026
CID 123142026

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-[(4-ethylcyclohexyl)methyl]-3-fluoro-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[1-[(4-ethylcyclohexyl)methyl]-3-fluoro-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate (CID 123467660) is ethyl 1-[1-[(4-ethylcyclohexyl)methyl]-3-fluoro-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[1-[(4-ethylcyclohexyl)methyl]-3-fluoro-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[1-[(4-ethylcyclohexyl)methyl]-3-fluoro-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2nc(OC)c3c(n2)c(F)nn3CC2CCC(CC)CC2)c1.
What is the InChIKey of ethyl 1-[1-[(4-ethylcyclohexyl)methyl]-3-fluoro-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate?
The InChIKey is ORGJRZLCOBEHBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN6O3/c1-4-13-6-8-14(9-7-13)11-27-17-16(18(22)26-27)24-21(25-19(17)30-3)28-12-15(10-23-28)20(29)31-5-2/h10,12-14H,4-9,11H2,1-3H3.
What are the key properties of ethyl 1-[1-[(4-ethylcyclohexyl)methyl]-3-fluoro-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate?
ethyl 1-[1-[(4-ethylcyclohexyl)methyl]-3-fluoro-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate has a molecular weight of 430.48 g/mol, XLogP of 3.55, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-[(4-ethylcyclohexyl)methyl]-3-fluoro-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate is sourced from PubChem (CID 123467660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).