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

C19H22F2N6O3 — CID 123321070

IUPACethyl 1-[1-[(4,4-difluorocyclohexyl)methyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc(OC)c3c(cnn3CC3CCC(F)(F)CC3)n2)c1
InChIInChI=1S/C19H22F2N6O3/c1-3-30-17(28)13-8-22-27(11-13)18-24-14-9-23-26(15(14)16(25-18)29-2)10-12-4-6-19(20,21)7-5-12/h8-9,11-12H,3-7,10H2,1-2H3
InChIKeyZFWGZZRZJNXJBH-UHFFFAOYSA-N
MW420.42 g/mol
LogP3.02
Rot. Bonds6

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

ethyl 1-[1-[(4,4-difluorocyclohexyl)methyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate (PubChem CID 123321070) has the molecular formula C19H22F2N6O3 and a molecular weight of 420.42 g/mol. Its IUPAC name is ethyl 1-[1-[(4,4-difluorocyclohexyl)methyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-[(4,4-difluorocyclohexyl)methyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
PubChem CID123321070
Molecular FormulaC19H22F2N6O3
Molecular Weight420.42 g/mol
Exact Mass420.17
IUPAC Nameethyl 1-[1-[(4,4-difluorocyclohexyl)methyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc(OC)c3c(cnn3CC3CCC(F)(F)CC3)n2)c1
InChIInChI=1S/C19H22F2N6O3/c1-3-30-17(28)13-8-22-27(11-13)18-24-14-9-23-26(15(14)16(25-18)29-2)10-12-4-6-19(20,21)7-5-12/h8-9,11-12H,3-7,10H2,1-2H3
InChIKeyZFWGZZRZJNXJBH-UHFFFAOYSA-N
XLogP3.02
TPSA96.95 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.42
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 1-[1-[(4,4-difluorocyclohexyl)methyl]-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

Ethyl 1-[7-methoxy-2-[(4-methoxyphenyl)methyl]pyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylate
CID 118323862
Ethyl 1-[7-methoxy-1-[(4-methoxyphenyl)methyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
CID 118323874
ethyl 1-[7-methoxy-3-(trifluoromethyl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylate
CID 118323850
ethyl 1-{1-[(3-fluorobiphenyl-4-yl)methyl]-7-methoxy-1H-pyrazolo[4,3-d]pyrimidin-5-yl}-1H-pyrazole-4-carboxylate
CID 118323852
Ethyl 1-[1-(cyclohexylmethyl)-7-methoxy-3-(trifluoromethyl)pyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylate
CID 118323855
ethyl 1-[2-(4-chloro-2-fluorobenzyl)-7-methoxy-2H-pyrazolo[4,3-d]pyrimidin-5-yl]-1H-pyrazole-4-carboxylate
CID 118323856
Ethyl 1-[7-methoxy-1-[[1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl]methyl]pyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylate
CID 118323860
Ethyl 1-[1-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
CID 118323867
ethyl 1-[1-(4-bromo-2-fluorobenzyl)-7-methoxy-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-1H-pyrazole-4-carboxylate
CID 118323870
ethyl 1-{2-[(3-fluorobiphenyl-4-yl)methyl]-7-methoxy-2H-pyrazolo[4,3-d]pyrimidin-5-yl}-1H-pyrazole-4-carboxylate
CID 118323887
ethyl 1-(3-fluoro-7-methoxy-2H-pyrazolo[4,3-d]pyrimidin-5-yl)pyrazole-4-carboxylate
CID 118323891
ethyl 1-[3-iodo-7-methoxy-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylate
CID 118323897

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-[(4,4-difluorocyclohexyl)methyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[1-[(4,4-difluorocyclohexyl)methyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate (CID 123321070) is ethyl 1-[1-[(4,4-difluorocyclohexyl)methyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[1-[(4,4-difluorocyclohexyl)methyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[1-[(4,4-difluorocyclohexyl)methyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2nc(OC)c3c(cnn3CC3CCC(F)(F)CC3)n2)c1.
What is the InChIKey of ethyl 1-[1-[(4,4-difluorocyclohexyl)methyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate?
The InChIKey is ZFWGZZRZJNXJBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F2N6O3/c1-3-30-17(28)13-8-22-27(11-13)18-24-14-9-23-26(15(14)16(25-18)29-2)10-12-4-6-19(20,21)7-5-12/h8-9,11-12H,3-7,10H2,1-2H3.
What are the key properties of ethyl 1-[1-[(4,4-difluorocyclohexyl)methyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate?
ethyl 1-[1-[(4,4-difluorocyclohexyl)methyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate has a molecular weight of 420.42 g/mol, XLogP of 3.02, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-[(4,4-difluorocyclohexyl)methyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate is sourced from PubChem (CID 123321070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).