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

C18H19FN4O5 — CID 70318256

IUPAC3-fluoro-7-[(4-methoxycarbonyl-4-methylcyclohexen-1-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid
SMILESCOC(=O)C1(C)CC=C(CNC(=O)c2cc(C(=O)O)nc3c(F)cnn23)CC1
InChIInChI=1S/C18H19FN4O5/c1-18(17(27)28-2)5-3-10(4-6-18)8-20-15(24)13-7-12(16(25)26)22-14-11(19)9-21-23(13)14/h3,7,9H,4-6,8H2,1-2H3,(H,20,24)(H,25,26)
InChIKeyHRTHIXKVQLNOKD-UHFFFAOYSA-N
MW390.37 g/mol
LogP1.59
Rot. Bonds5

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

3-fluoro-7-[(4-methoxycarbonyl-4-methylcyclohexen-1-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid (PubChem CID 70318256) has the molecular formula C18H19FN4O5 and a molecular weight of 390.37 g/mol. Its IUPAC name is 3-fluoro-7-[(4-methoxycarbonyl-4-methylcyclohexen-1-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name3-fluoro-7-[(4-methoxycarbonyl-4-methylcyclohexen-1-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid
PubChem CID70318256
Molecular FormulaC18H19FN4O5
Molecular Weight390.37 g/mol
Exact Mass390.13
IUPAC Name3-fluoro-7-[(4-methoxycarbonyl-4-methylcyclohexen-1-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid
SMILESCOC(=O)C1(C)CC=C(CNC(=O)c2cc(C(=O)O)nc3c(F)cnn23)CC1
InChIInChI=1S/C18H19FN4O5/c1-18(17(27)28-2)5-3-10(4-6-18)8-20-15(24)13-7-12(16(25)26)22-14-11(19)9-21-23(13)14/h3,7,9H,4-6,8H2,1-2H3,(H,20,24)(H,25,26)
InChIKeyHRTHIXKVQLNOKD-UHFFFAOYSA-N
XLogP1.59
TPSA122.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.37
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 3-fluoro-7-[(4-methoxycarbonyl-4-methylcyclohexen-1-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid?
The IUPAC name of 3-fluoro-7-[(4-methoxycarbonyl-4-methylcyclohexen-1-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid (CID 70318256) is 3-fluoro-7-[(4-methoxycarbonyl-4-methylcyclohexen-1-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 3-fluoro-7-[(4-methoxycarbonyl-4-methylcyclohexen-1-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid?
The canonical SMILES for 3-fluoro-7-[(4-methoxycarbonyl-4-methylcyclohexen-1-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid is COC(=O)C1(C)CC=C(CNC(=O)c2cc(C(=O)O)nc3c(F)cnn23)CC1.
What is the InChIKey of 3-fluoro-7-[(4-methoxycarbonyl-4-methylcyclohexen-1-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid?
The InChIKey is HRTHIXKVQLNOKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN4O5/c1-18(17(27)28-2)5-3-10(4-6-18)8-20-15(24)13-7-12(16(25)26)22-14-11(19)9-21-23(13)14/h3,7,9H,4-6,8H2,1-2H3,(H,20,24)(H,25,26).
What are the key properties of 3-fluoro-7-[(4-methoxycarbonyl-4-methylcyclohexen-1-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid?
3-fluoro-7-[(4-methoxycarbonyl-4-methylcyclohexen-1-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid has a molecular weight of 390.37 g/mol, XLogP of 1.59, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-7-[(4-methoxycarbonyl-4-methylcyclohexen-1-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 70318256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).