5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-6-methylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid

C16H12ClFN4O3 — CID 25057941

IUPAC5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-6-methylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid
SMILESCc1c(C(=O)NCc2ccc(F)c(Cl)c2)nc2ccnn2c1C(=O)O
InChIInChI=1S/C16H12ClFN4O3/c1-8-13(21-12-4-5-20-22(12)14(8)16(24)25)15(23)19-7-9-2-3-11(18)10(17)6-9/h2-6H,7H2,1H3,(H,19,23)(H,24,25)
InChIKeyKWIUZXHZSCJCRF-UHFFFAOYSA-N
MW362.75 g/mol
LogP2.46
Rot. Bonds4

About 5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-6-methylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid

5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-6-methylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid (PubChem CID 25057941) has the molecular formula C16H12ClFN4O3 and a molecular weight of 362.75 g/mol. Its IUPAC name is 5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-6-methylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid.

Molecular Properties

Compound Name5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-6-methylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid
PubChem CID25057941
Molecular FormulaC16H12ClFN4O3
Molecular Weight362.75 g/mol
Exact Mass362.06
IUPAC Name5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-6-methylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid
SMILESCc1c(C(=O)NCc2ccc(F)c(Cl)c2)nc2ccnn2c1C(=O)O
InChIInChI=1S/C16H12ClFN4O3/c1-8-13(21-12-4-5-20-22(12)14(8)16(24)25)15(23)19-7-9-2-3-11(18)10(17)6-9/h2-6H,7H2,1H3,(H,19,23)(H,24,25)
InChIKeyKWIUZXHZSCJCRF-UHFFFAOYSA-N
XLogP2.46
TPSA96.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.75
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-6-methylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid?
The IUPAC name of 5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-6-methylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid (CID 25057941) is 5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-6-methylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid.
What is the SMILES notation for 5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-6-methylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid?
The canonical SMILES for 5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-6-methylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid is Cc1c(C(=O)NCc2ccc(F)c(Cl)c2)nc2ccnn2c1C(=O)O.
What is the InChIKey of 5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-6-methylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid?
The InChIKey is KWIUZXHZSCJCRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClFN4O3/c1-8-13(21-12-4-5-20-22(12)14(8)16(24)25)15(23)19-7-9-2-3-11(18)10(17)6-9/h2-6H,7H2,1H3,(H,19,23)(H,24,25).
What are the key properties of 5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-6-methylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid?
5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-6-methylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid has a molecular weight of 362.75 g/mol, XLogP of 2.46, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-6-methylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid is sourced from PubChem (CID 25057941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).