4-[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]carbamoyl]benzoic acid

C21H14ClFN6O4 — CID 59462957

IUPAC4-[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]carbamoyl]benzoic acid
SMILESO=C(O)c1ccc(C(=O)Nc2n[nH]c3c(C(=O)NCc4ccc(F)c(Cl)c4)ncnc23)cc1
InChIInChI=1S/C21H14ClFN6O4/c22-13-7-10(1-6-14(13)23)8-24-20(31)17-15-16(25-9-26-17)18(29-28-15)27-19(30)11-2-4-12(5-3-11)21(32)33/h1-7,9H,8H2,(H,24,31)(H,32,33)(H2,27,28,29,30)
InChIKeyCBRSHUXDJOYQAQ-UHFFFAOYSA-N
MW468.83 g/mol
LogP3.03
Rot. Bonds6

About 4-[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]carbamoyl]benzoic acid

4-[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]carbamoyl]benzoic acid (PubChem CID 59462957) has the molecular formula C21H14ClFN6O4 and a molecular weight of 468.83 g/mol. Its IUPAC name is 4-[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name4-[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]carbamoyl]benzoic acid
PubChem CID59462957
Molecular FormulaC21H14ClFN6O4
Molecular Weight468.83 g/mol
Exact Mass468.07
IUPAC Name4-[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]carbamoyl]benzoic acid
SMILESO=C(O)c1ccc(C(=O)Nc2n[nH]c3c(C(=O)NCc4ccc(F)c(Cl)c4)ncnc23)cc1
InChIInChI=1S/C21H14ClFN6O4/c22-13-7-10(1-6-14(13)23)8-24-20(31)17-15-16(25-9-26-17)18(29-28-15)27-19(30)11-2-4-12(5-3-11)21(32)33/h1-7,9H,8H2,(H,24,31)(H,32,33)(H2,27,28,29,30)
InChIKeyCBRSHUXDJOYQAQ-UHFFFAOYSA-N
XLogP3.03
TPSA149.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.83
LogP ≤ 53.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]carbamoyl]benzoic acid?
The IUPAC name of 4-[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]carbamoyl]benzoic acid (CID 59462957) is 4-[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]carbamoyl]benzoic acid.
What is the SMILES notation for 4-[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]carbamoyl]benzoic acid?
The canonical SMILES for 4-[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]carbamoyl]benzoic acid is O=C(O)c1ccc(C(=O)Nc2n[nH]c3c(C(=O)NCc4ccc(F)c(Cl)c4)ncnc23)cc1.
What is the InChIKey of 4-[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]carbamoyl]benzoic acid?
The InChIKey is CBRSHUXDJOYQAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClFN6O4/c22-13-7-10(1-6-14(13)23)8-24-20(31)17-15-16(25-9-26-17)18(29-28-15)27-19(30)11-2-4-12(5-3-11)21(32)33/h1-7,9H,8H2,(H,24,31)(H,32,33)(H2,27,28,29,30).
What are the key properties of 4-[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]carbamoyl]benzoic acid?
4-[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]carbamoyl]benzoic acid has a molecular weight of 468.83 g/mol, XLogP of 3.03, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]carbamoyl]benzoic acid is sourced from PubChem (CID 59462957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).