methyl 3-fluoro-7-[(4-methoxycarbonyl-4-methylcyclohexen-1-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylate

C19H21FN4O5 — CID 70322131

IUPACmethyl 3-fluoro-7-[(4-methoxycarbonyl-4-methylcyclohexen-1-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylate
SMILESCOC(=O)c1cc(C(=O)NCC2=CCC(C)(C(=O)OC)CC2)n2ncc(F)c2n1
InChIInChI=1S/C19H21FN4O5/c1-19(18(27)29-3)6-4-11(5-7-19)9-21-16(25)14-8-13(17(26)28-2)23-15-12(20)10-22-24(14)15/h4,8,10H,5-7,9H2,1-3H3,(H,21,25)
InChIKeyYRONWTIHFXAGAV-UHFFFAOYSA-N
MW404.40 g/mol
LogP1.67
Rot. Bonds5

About methyl 3-fluoro-7-[(4-methoxycarbonyl-4-methylcyclohexen-1-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylate

methyl 3-fluoro-7-[(4-methoxycarbonyl-4-methylcyclohexen-1-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylate (PubChem CID 70322131) has the molecular formula C19H21FN4O5 and a molecular weight of 404.40 g/mol. Its IUPAC name is methyl 3-fluoro-7-[(4-methoxycarbonyl-4-methylcyclohexen-1-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-fluoro-7-[(4-methoxycarbonyl-4-methylcyclohexen-1-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylate
PubChem CID70322131
Molecular FormulaC19H21FN4O5
Molecular Weight404.40 g/mol
Exact Mass404.15
IUPAC Namemethyl 3-fluoro-7-[(4-methoxycarbonyl-4-methylcyclohexen-1-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylate
SMILESCOC(=O)c1cc(C(=O)NCC2=CCC(C)(C(=O)OC)CC2)n2ncc(F)c2n1
InChIInChI=1S/C19H21FN4O5/c1-19(18(27)29-3)6-4-11(5-7-19)9-21-16(25)14-8-13(17(26)28-2)23-15-12(20)10-22-24(14)15/h4,8,10H,5-7,9H2,1-3H3,(H,21,25)
InChIKeyYRONWTIHFXAGAV-UHFFFAOYSA-N
XLogP1.67
TPSA111.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.40
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 3-fluoro-7-[(4-methoxycarbonyl-4-methylcyclohexen-1-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-fluoro-7-[(4-methoxycarbonyl-4-methylcyclohexen-1-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylate?
The IUPAC name of methyl 3-fluoro-7-[(4-methoxycarbonyl-4-methylcyclohexen-1-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylate (CID 70322131) is methyl 3-fluoro-7-[(4-methoxycarbonyl-4-methylcyclohexen-1-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 3-fluoro-7-[(4-methoxycarbonyl-4-methylcyclohexen-1-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylate?
The canonical SMILES for methyl 3-fluoro-7-[(4-methoxycarbonyl-4-methylcyclohexen-1-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylate is COC(=O)c1cc(C(=O)NCC2=CCC(C)(C(=O)OC)CC2)n2ncc(F)c2n1.
What is the InChIKey of methyl 3-fluoro-7-[(4-methoxycarbonyl-4-methylcyclohexen-1-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylate?
The InChIKey is YRONWTIHFXAGAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN4O5/c1-19(18(27)29-3)6-4-11(5-7-19)9-21-16(25)14-8-13(17(26)28-2)23-15-12(20)10-22-24(14)15/h4,8,10H,5-7,9H2,1-3H3,(H,21,25).
What are the key properties of methyl 3-fluoro-7-[(4-methoxycarbonyl-4-methylcyclohexen-1-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylate?
methyl 3-fluoro-7-[(4-methoxycarbonyl-4-methylcyclohexen-1-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylate has a molecular weight of 404.40 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-fluoro-7-[(4-methoxycarbonyl-4-methylcyclohexen-1-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylate is sourced from PubChem (CID 70322131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).