ethyl 1-[1-(cyclohexylmethyl)-7-methoxy-3-prop-1-en-2-ylpyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate

C22H28N6O3 — CID 118323906

IUPACethyl 1-[1-(cyclohexylmethyl)-7-methoxy-3-prop-1-en-2-ylpyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
SMILESC=C(C)c1nn(CC2CCCCC2)c2c(OC)nc(-n3cc(C(=O)OCC)cn3)nc12
InChIInChI=1S/C22H28N6O3/c1-5-31-21(29)16-11-23-28(13-16)22-24-18-17(14(2)3)26-27(19(18)20(25-22)30-4)12-15-9-7-6-8-10-15/h11,13,15H,2,5-10,12H2,1,3-4H3
InChIKeyFKCKMYJNRSAGSV-UHFFFAOYSA-N
MW424.51 g/mol
LogP3.81
Rot. Bonds7

About ethyl 1-[1-(cyclohexylmethyl)-7-methoxy-3-prop-1-en-2-ylpyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate

ethyl 1-[1-(cyclohexylmethyl)-7-methoxy-3-prop-1-en-2-ylpyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate (PubChem CID 118323906) has the molecular formula C22H28N6O3 and a molecular weight of 424.51 g/mol. Its IUPAC name is ethyl 1-[1-(cyclohexylmethyl)-7-methoxy-3-prop-1-en-2-ylpyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-(cyclohexylmethyl)-7-methoxy-3-prop-1-en-2-ylpyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
PubChem CID118323906
Molecular FormulaC22H28N6O3
Molecular Weight424.51 g/mol
Exact Mass424.22
IUPAC Nameethyl 1-[1-(cyclohexylmethyl)-7-methoxy-3-prop-1-en-2-ylpyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
SMILESC=C(C)c1nn(CC2CCCCC2)c2c(OC)nc(-n3cc(C(=O)OCC)cn3)nc12
InChIInChI=1S/C22H28N6O3/c1-5-31-21(29)16-11-23-28(13-16)22-24-18-17(14(2)3)26-27(19(18)20(25-22)30-4)12-15-9-7-6-8-10-15/h11,13,15H,2,5-10,12H2,1,3-4H3
InChIKeyFKCKMYJNRSAGSV-UHFFFAOYSA-N
XLogP3.81
TPSA96.95 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-(cyclohexylmethyl)-7-methoxy-3-prop-1-en-2-ylpyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[1-(cyclohexylmethyl)-7-methoxy-3-prop-1-en-2-ylpyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate (CID 118323906) is ethyl 1-[1-(cyclohexylmethyl)-7-methoxy-3-prop-1-en-2-ylpyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[1-(cyclohexylmethyl)-7-methoxy-3-prop-1-en-2-ylpyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[1-(cyclohexylmethyl)-7-methoxy-3-prop-1-en-2-ylpyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate is C=C(C)c1nn(CC2CCCCC2)c2c(OC)nc(-n3cc(C(=O)OCC)cn3)nc12.
What is the InChIKey of ethyl 1-[1-(cyclohexylmethyl)-7-methoxy-3-prop-1-en-2-ylpyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate?
The InChIKey is FKCKMYJNRSAGSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O3/c1-5-31-21(29)16-11-23-28(13-16)22-24-18-17(14(2)3)26-27(19(18)20(25-22)30-4)12-15-9-7-6-8-10-15/h11,13,15H,2,5-10,12H2,1,3-4H3.
What are the key properties of ethyl 1-[1-(cyclohexylmethyl)-7-methoxy-3-prop-1-en-2-ylpyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate?
ethyl 1-[1-(cyclohexylmethyl)-7-methoxy-3-prop-1-en-2-ylpyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate has a molecular weight of 424.51 g/mol, XLogP of 3.81, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-(cyclohexylmethyl)-7-methoxy-3-prop-1-en-2-ylpyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate is sourced from PubChem (CID 118323906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).