methyl 7-[(4-ethyl-4-methoxycarbonylcyclohexen-1-yl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5-carboxylate

C20H23FN4O5 — CID 70947835

IUPACmethyl 7-[(4-ethyl-4-methoxycarbonylcyclohexen-1-yl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5-carboxylate
SMILESCCC1(C(=O)OC)CC=C(CNC(=O)c2cc(C(=O)OC)nc3c(F)cnn23)CC1
InChIInChI=1S/C20H23FN4O5/c1-4-20(19(28)30-3)7-5-12(6-8-20)10-22-17(26)15-9-14(18(27)29-2)24-16-13(21)11-23-25(15)16/h5,9,11H,4,6-8,10H2,1-3H3,(H,22,26)
InChIKeyBAWXDBRHPUSGQB-UHFFFAOYSA-N
MW418.43 g/mol
LogP2.06
Rot. Bonds6

About methyl 7-[(4-ethyl-4-methoxycarbonylcyclohexen-1-yl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5-carboxylate

methyl 7-[(4-ethyl-4-methoxycarbonylcyclohexen-1-yl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5-carboxylate (PubChem CID 70947835) has the molecular formula C20H23FN4O5 and a molecular weight of 418.43 g/mol. Its IUPAC name is methyl 7-[(4-ethyl-4-methoxycarbonylcyclohexen-1-yl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 7-[(4-ethyl-4-methoxycarbonylcyclohexen-1-yl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5-carboxylate
PubChem CID70947835
Molecular FormulaC20H23FN4O5
Molecular Weight418.43 g/mol
Exact Mass418.17
IUPAC Namemethyl 7-[(4-ethyl-4-methoxycarbonylcyclohexen-1-yl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5-carboxylate
SMILESCCC1(C(=O)OC)CC=C(CNC(=O)c2cc(C(=O)OC)nc3c(F)cnn23)CC1
InChIInChI=1S/C20H23FN4O5/c1-4-20(19(28)30-3)7-5-12(6-8-20)10-22-17(26)15-9-14(18(27)29-2)24-16-13(21)11-23-25(15)16/h5,9,11H,4,6-8,10H2,1-3H3,(H,22,26)
InChIKeyBAWXDBRHPUSGQB-UHFFFAOYSA-N
XLogP2.06
TPSA111.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.43
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[(4-ethyl-4-methoxycarbonylcyclohexen-1-yl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5-carboxylate?
The IUPAC name of methyl 7-[(4-ethyl-4-methoxycarbonylcyclohexen-1-yl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5-carboxylate (CID 70947835) is methyl 7-[(4-ethyl-4-methoxycarbonylcyclohexen-1-yl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 7-[(4-ethyl-4-methoxycarbonylcyclohexen-1-yl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5-carboxylate?
The canonical SMILES for methyl 7-[(4-ethyl-4-methoxycarbonylcyclohexen-1-yl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5-carboxylate is CCC1(C(=O)OC)CC=C(CNC(=O)c2cc(C(=O)OC)nc3c(F)cnn23)CC1.
What is the InChIKey of methyl 7-[(4-ethyl-4-methoxycarbonylcyclohexen-1-yl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5-carboxylate?
The InChIKey is BAWXDBRHPUSGQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4O5/c1-4-20(19(28)30-3)7-5-12(6-8-20)10-22-17(26)15-9-14(18(27)29-2)24-16-13(21)11-23-25(15)16/h5,9,11H,4,6-8,10H2,1-3H3,(H,22,26).
What are the key properties of methyl 7-[(4-ethyl-4-methoxycarbonylcyclohexen-1-yl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5-carboxylate?
methyl 7-[(4-ethyl-4-methoxycarbonylcyclohexen-1-yl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5-carboxylate has a molecular weight of 418.43 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(4-ethyl-4-methoxycarbonylcyclohexen-1-yl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5-carboxylate is sourced from PubChem (CID 70947835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).