5-[5-(3,4-dichloro-N-methylanilino)-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]pentanoic acid

C17H17Cl2N5O3 — CID 155004590

IUPAC5-[5-(3,4-dichloro-N-methylanilino)-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]pentanoic acid
SMILESCN(c1ccc(Cl)c(Cl)c1)c1nc2cnn(CCCCC(=O)O)c2c(=O)[nH]1
InChIInChI=1S/C17H17Cl2N5O3/c1-23(10-5-6-11(18)12(19)8-10)17-21-13-9-20-24(15(13)16(27)22-17)7-3-2-4-14(25)26/h5-6,8-9H,2-4,7H2,1H3,(H,25,26)(H,21,22,27)
InChIKeyCEIZMKIRQYSNQZ-UHFFFAOYSA-N
MW410.26 g/mol
LogP3.45
Rot. Bonds7

About 5-[5-(3,4-dichloro-N-methylanilino)-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]pentanoic acid

5-[5-(3,4-dichloro-N-methylanilino)-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]pentanoic acid (PubChem CID 155004590) has the molecular formula C17H17Cl2N5O3 and a molecular weight of 410.26 g/mol. Its IUPAC name is 5-[5-(3,4-dichloro-N-methylanilino)-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]pentanoic acid.

Molecular Properties

Compound Name5-[5-(3,4-dichloro-N-methylanilino)-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]pentanoic acid
PubChem CID155004590
Molecular FormulaC17H17Cl2N5O3
Molecular Weight410.26 g/mol
Exact Mass409.07
IUPAC Name5-[5-(3,4-dichloro-N-methylanilino)-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]pentanoic acid
SMILESCN(c1ccc(Cl)c(Cl)c1)c1nc2cnn(CCCCC(=O)O)c2c(=O)[nH]1
InChIInChI=1S/C17H17Cl2N5O3/c1-23(10-5-6-11(18)12(19)8-10)17-21-13-9-20-24(15(13)16(27)22-17)7-3-2-4-14(25)26/h5-6,8-9H,2-4,7H2,1H3,(H,25,26)(H,21,22,27)
InChIKeyCEIZMKIRQYSNQZ-UHFFFAOYSA-N
XLogP3.45
TPSA104.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.26
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(3,4-dichloro-N-methylanilino)-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]pentanoic acid?
The IUPAC name of 5-[5-(3,4-dichloro-N-methylanilino)-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]pentanoic acid (CID 155004590) is 5-[5-(3,4-dichloro-N-methylanilino)-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]pentanoic acid.
What is the SMILES notation for 5-[5-(3,4-dichloro-N-methylanilino)-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]pentanoic acid?
The canonical SMILES for 5-[5-(3,4-dichloro-N-methylanilino)-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]pentanoic acid is CN(c1ccc(Cl)c(Cl)c1)c1nc2cnn(CCCCC(=O)O)c2c(=O)[nH]1.
What is the InChIKey of 5-[5-(3,4-dichloro-N-methylanilino)-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]pentanoic acid?
The InChIKey is CEIZMKIRQYSNQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2N5O3/c1-23(10-5-6-11(18)12(19)8-10)17-21-13-9-20-24(15(13)16(27)22-17)7-3-2-4-14(25)26/h5-6,8-9H,2-4,7H2,1H3,(H,25,26)(H,21,22,27).
What are the key properties of 5-[5-(3,4-dichloro-N-methylanilino)-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]pentanoic acid?
5-[5-(3,4-dichloro-N-methylanilino)-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]pentanoic acid has a molecular weight of 410.26 g/mol, XLogP of 3.45, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(3,4-dichloro-N-methylanilino)-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]pentanoic acid is sourced from PubChem (CID 155004590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).