methyl 7-[1-(4-ethoxycarbonyl-1,4-dimethylcyclohexyl)ethylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylate

C22H30N4O5 — CID 70320553

IUPACmethyl 7-[1-(4-ethoxycarbonyl-1,4-dimethylcyclohexyl)ethylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylate
SMILESCCOC(=O)C1(C)CCC(C)(C(C)NC(=O)c2cc(C(=O)OC)nc3ccnn23)CC1
InChIInChI=1S/C22H30N4O5/c1-6-31-20(29)22(4)10-8-21(3,9-11-22)14(2)24-18(27)16-13-15(19(28)30-5)25-17-7-12-23-26(16)17/h7,12-14H,6,8-11H2,1-5H3,(H,24,27)
InChIKeyJSTFKYZSSFIKLQ-UHFFFAOYSA-N
MW430.51 g/mol
LogP2.78
Rot. Bonds6

About methyl 7-[1-(4-ethoxycarbonyl-1,4-dimethylcyclohexyl)ethylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylate

methyl 7-[1-(4-ethoxycarbonyl-1,4-dimethylcyclohexyl)ethylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylate (PubChem CID 70320553) has the molecular formula C22H30N4O5 and a molecular weight of 430.51 g/mol. Its IUPAC name is methyl 7-[1-(4-ethoxycarbonyl-1,4-dimethylcyclohexyl)ethylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 7-[1-(4-ethoxycarbonyl-1,4-dimethylcyclohexyl)ethylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylate
PubChem CID70320553
Molecular FormulaC22H30N4O5
Molecular Weight430.51 g/mol
Exact Mass430.22
IUPAC Namemethyl 7-[1-(4-ethoxycarbonyl-1,4-dimethylcyclohexyl)ethylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylate
SMILESCCOC(=O)C1(C)CCC(C)(C(C)NC(=O)c2cc(C(=O)OC)nc3ccnn23)CC1
InChIInChI=1S/C22H30N4O5/c1-6-31-20(29)22(4)10-8-21(3,9-11-22)14(2)24-18(27)16-13-15(19(28)30-5)25-17-7-12-23-26(16)17/h7,12-14H,6,8-11H2,1-5H3,(H,24,27)
InChIKeyJSTFKYZSSFIKLQ-UHFFFAOYSA-N
XLogP2.78
TPSA111.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[1-(4-ethoxycarbonyl-1,4-dimethylcyclohexyl)ethylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylate?
The IUPAC name of methyl 7-[1-(4-ethoxycarbonyl-1,4-dimethylcyclohexyl)ethylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylate (CID 70320553) is methyl 7-[1-(4-ethoxycarbonyl-1,4-dimethylcyclohexyl)ethylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 7-[1-(4-ethoxycarbonyl-1,4-dimethylcyclohexyl)ethylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylate?
The canonical SMILES for methyl 7-[1-(4-ethoxycarbonyl-1,4-dimethylcyclohexyl)ethylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylate is CCOC(=O)C1(C)CCC(C)(C(C)NC(=O)c2cc(C(=O)OC)nc3ccnn23)CC1.
What is the InChIKey of methyl 7-[1-(4-ethoxycarbonyl-1,4-dimethylcyclohexyl)ethylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylate?
The InChIKey is JSTFKYZSSFIKLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O5/c1-6-31-20(29)22(4)10-8-21(3,9-11-22)14(2)24-18(27)16-13-15(19(28)30-5)25-17-7-12-23-26(16)17/h7,12-14H,6,8-11H2,1-5H3,(H,24,27).
What are the key properties of methyl 7-[1-(4-ethoxycarbonyl-1,4-dimethylcyclohexyl)ethylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylate?
methyl 7-[1-(4-ethoxycarbonyl-1,4-dimethylcyclohexyl)ethylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylate has a molecular weight of 430.51 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[1-(4-ethoxycarbonyl-1,4-dimethylcyclohexyl)ethylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylate is sourced from PubChem (CID 70320553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).