4-[7-[(3,4-dichlorophenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]benzoic acid

C23H21Cl2N5O2 — CID 23499048

IUPAC4-[7-[(3,4-dichlorophenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]benzoic acid
SMILESCCCc1nn(C)c2c(NCc3ccc(Cl)c(Cl)c3)nc(-c3ccc(C(=O)O)cc3)nc12
InChIInChI=1S/C23H21Cl2N5O2/c1-3-4-18-19-20(30(2)29-18)22(26-12-13-5-10-16(24)17(25)11-13)28-21(27-19)14-6-8-15(9-7-14)23(31)32/h5-11H,3-4,12H2,1-2H3,(H,31,32)(H,26,27,28)
InChIKeyBSNGEFPGGRRRSB-UHFFFAOYSA-N
MW470.36 g/mol
LogP5.60
Rot. Bonds7

About 4-[7-[(3,4-dichlorophenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]benzoic acid

4-[7-[(3,4-dichlorophenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]benzoic acid (PubChem CID 23499048) has the molecular formula C23H21Cl2N5O2 and a molecular weight of 470.36 g/mol. Its IUPAC name is 4-[7-[(3,4-dichlorophenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]benzoic acid.

Molecular Properties

Compound Name4-[7-[(3,4-dichlorophenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]benzoic acid
PubChem CID23499048
Molecular FormulaC23H21Cl2N5O2
Molecular Weight470.36 g/mol
Exact Mass469.11
IUPAC Name4-[7-[(3,4-dichlorophenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]benzoic acid
SMILESCCCc1nn(C)c2c(NCc3ccc(Cl)c(Cl)c3)nc(-c3ccc(C(=O)O)cc3)nc12
InChIInChI=1S/C23H21Cl2N5O2/c1-3-4-18-19-20(30(2)29-18)22(26-12-13-5-10-16(24)17(25)11-13)28-21(27-19)14-6-8-15(9-7-14)23(31)32/h5-11H,3-4,12H2,1-2H3,(H,31,32)(H,26,27,28)
InChIKeyBSNGEFPGGRRRSB-UHFFFAOYSA-N
XLogP5.60
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.36
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[7-[(3,4-dichlorophenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]benzoic acid?
The IUPAC name of 4-[7-[(3,4-dichlorophenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]benzoic acid (CID 23499048) is 4-[7-[(3,4-dichlorophenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]benzoic acid.
What is the SMILES notation for 4-[7-[(3,4-dichlorophenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]benzoic acid?
The canonical SMILES for 4-[7-[(3,4-dichlorophenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]benzoic acid is CCCc1nn(C)c2c(NCc3ccc(Cl)c(Cl)c3)nc(-c3ccc(C(=O)O)cc3)nc12.
What is the InChIKey of 4-[7-[(3,4-dichlorophenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]benzoic acid?
The InChIKey is BSNGEFPGGRRRSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2N5O2/c1-3-4-18-19-20(30(2)29-18)22(26-12-13-5-10-16(24)17(25)11-13)28-21(27-19)14-6-8-15(9-7-14)23(31)32/h5-11H,3-4,12H2,1-2H3,(H,31,32)(H,26,27,28).
What are the key properties of 4-[7-[(3,4-dichlorophenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]benzoic acid?
4-[7-[(3,4-dichlorophenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]benzoic acid has a molecular weight of 470.36 g/mol, XLogP of 5.60, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-[(3,4-dichlorophenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]benzoic acid is sourced from PubChem (CID 23499048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).