7-[[(3E,8E)-8,9-dimethyl-11-oxoundeca-3,8-dien-5-yl]carbamoyl]-3-(fluoromethyl)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid

C22H27FN4O4 — CID 143342708

IUPAC7-[[(3E,8E)-8,9-dimethyl-11-oxoundeca-3,8-dien-5-yl]carbamoyl]-3-(fluoromethyl)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid
SMILESCC/C=C/C(CC/C(C)=C(\C)CC=O)NC(=O)c1cc(C(=O)O)nc2c(CF)cnn12
InChIInChI=1S/C22H27FN4O4/c1-4-5-6-17(8-7-14(2)15(3)9-10-28)25-21(29)19-11-18(22(30)31)26-20-16(12-23)13-24-27(19)20/h5-6,10-11,13,17H,4,7-9,12H2,1-3H3,(H,25,29)(H,30,31)/b6-5+,15-14+
InChIKeyCZDXFQYRCKIFLQ-HBLIKVQQSA-N
MW430.48 g/mol
LogP3.67
Rot. Bonds11

About 7-[[(3E,8E)-8,9-dimethyl-11-oxoundeca-3,8-dien-5-yl]carbamoyl]-3-(fluoromethyl)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid

7-[[(3E,8E)-8,9-dimethyl-11-oxoundeca-3,8-dien-5-yl]carbamoyl]-3-(fluoromethyl)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid (PubChem CID 143342708) has the molecular formula C22H27FN4O4 and a molecular weight of 430.48 g/mol. Its IUPAC name is 7-[[(3E,8E)-8,9-dimethyl-11-oxoundeca-3,8-dien-5-yl]carbamoyl]-3-(fluoromethyl)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name7-[[(3E,8E)-8,9-dimethyl-11-oxoundeca-3,8-dien-5-yl]carbamoyl]-3-(fluoromethyl)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid
PubChem CID143342708
Molecular FormulaC22H27FN4O4
Molecular Weight430.48 g/mol
Exact Mass430.20
IUPAC Name7-[[(3E,8E)-8,9-dimethyl-11-oxoundeca-3,8-dien-5-yl]carbamoyl]-3-(fluoromethyl)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid
SMILESCC/C=C/C(CC/C(C)=C(\C)CC=O)NC(=O)c1cc(C(=O)O)nc2c(CF)cnn12
InChIInChI=1S/C22H27FN4O4/c1-4-5-6-17(8-7-14(2)15(3)9-10-28)25-21(29)19-11-18(22(30)31)26-20-16(12-23)13-24-27(19)20/h5-6,10-11,13,17H,4,7-9,12H2,1-3H3,(H,25,29)(H,30,31)/b6-5+,15-14+
InChIKeyCZDXFQYRCKIFLQ-HBLIKVQQSA-N
XLogP3.67
TPSA113.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.48
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-Fluoro-7-[(4-methoxycarbonyl-1-bicyclo[2.2.2]octanyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 25057421
3-Fluoro-5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid
CID 25057677
5-[(4-Fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid
CID 25057945
5-[(3,5-Difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid
CID 59460863
5-(3,4-Difluoro-benzylcarbamoyl)-pyrazolo[1,5-a]pyrimidine-7-carboxylic acid
CID 59461279
7-[(4-Fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 59461660
3-Fluoro-5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid
CID 59463065
3-Fluoro-7-[(4-methoxycarbonyl-4-methylcyclohexen-1-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 70318256
5-[(4-Fluoro-3,3-dimethylcyclohexa-1,5-dien-1-yl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid
CID 70320619
Methyl 3-fluoro-7-[(4-methoxycarbonyl-4-methylcyclohexen-1-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylate
CID 70322131
3-fluoro-5-[[(1S,2R)-2-hydroxy-2,3,3a,7a-tetrahydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid
CID 70947834
Methyl 7-[(4-ethyl-4-methoxycarbonylcyclohexen-1-yl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5-carboxylate
CID 70947835

Frequently Asked Questions

What is the IUPAC name of 7-[[(3E,8E)-8,9-dimethyl-11-oxoundeca-3,8-dien-5-yl]carbamoyl]-3-(fluoromethyl)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid?
The IUPAC name of 7-[[(3E,8E)-8,9-dimethyl-11-oxoundeca-3,8-dien-5-yl]carbamoyl]-3-(fluoromethyl)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid (CID 143342708) is 7-[[(3E,8E)-8,9-dimethyl-11-oxoundeca-3,8-dien-5-yl]carbamoyl]-3-(fluoromethyl)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 7-[[(3E,8E)-8,9-dimethyl-11-oxoundeca-3,8-dien-5-yl]carbamoyl]-3-(fluoromethyl)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid?
The canonical SMILES for 7-[[(3E,8E)-8,9-dimethyl-11-oxoundeca-3,8-dien-5-yl]carbamoyl]-3-(fluoromethyl)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid is CC/C=C/C(CC/C(C)=C(\C)CC=O)NC(=O)c1cc(C(=O)O)nc2c(CF)cnn12.
What is the InChIKey of 7-[[(3E,8E)-8,9-dimethyl-11-oxoundeca-3,8-dien-5-yl]carbamoyl]-3-(fluoromethyl)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid?
The InChIKey is CZDXFQYRCKIFLQ-HBLIKVQQSA-N. The full InChI is InChI=1S/C22H27FN4O4/c1-4-5-6-17(8-7-14(2)15(3)9-10-28)25-21(29)19-11-18(22(30)31)26-20-16(12-23)13-24-27(19)20/h5-6,10-11,13,17H,4,7-9,12H2,1-3H3,(H,25,29)(H,30,31)/b6-5+,15-14+.
What are the key properties of 7-[[(3E,8E)-8,9-dimethyl-11-oxoundeca-3,8-dien-5-yl]carbamoyl]-3-(fluoromethyl)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid?
7-[[(3E,8E)-8,9-dimethyl-11-oxoundeca-3,8-dien-5-yl]carbamoyl]-3-(fluoromethyl)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid has a molecular weight of 430.48 g/mol, XLogP of 3.67, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(3E,8E)-8,9-dimethyl-11-oxoundeca-3,8-dien-5-yl]carbamoyl]-3-(fluoromethyl)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 143342708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).