N-[2-[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2,6-difluorobenzamide

C22H14ClF2N7O2 — CID 135880912

IUPACN-[2-[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2,6-difluorobenzamide
SMILESCc1cc(NC(=O)c2c(F)cccc2F)n(-c2nc3c(cnn3-c3cccc(Cl)c3)c(=O)[nH]2)n1
InChIInChI=1S/C22H14ClF2N7O2/c1-11-8-17(27-21(34)18-15(24)6-3-7-16(18)25)32(30-11)22-28-19-14(20(33)29-22)10-26-31(19)13-5-2-4-12(23)9-13/h2-10H,1H3,(H,27,34)(H,28,29,33)
InChIKeyBZMJSIMFMMDXNM-UHFFFAOYSA-N
MW481.85 g/mol
LogP3.79
Rot. Bonds4

About N-[2-[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2,6-difluorobenzamide

N-[2-[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2,6-difluorobenzamide (PubChem CID 135880912) has the molecular formula C22H14ClF2N7O2 and a molecular weight of 481.85 g/mol. Its IUPAC name is N-[2-[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-[2-[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2,6-difluorobenzamide
PubChem CID135880912
Molecular FormulaC22H14ClF2N7O2
Molecular Weight481.85 g/mol
Exact Mass481.09
IUPAC NameN-[2-[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2,6-difluorobenzamide
SMILESCc1cc(NC(=O)c2c(F)cccc2F)n(-c2nc3c(cnn3-c3cccc(Cl)c3)c(=O)[nH]2)n1
InChIInChI=1S/C22H14ClF2N7O2/c1-11-8-17(27-21(34)18-15(24)6-3-7-16(18)25)32(30-11)22-28-19-14(20(33)29-22)10-26-31(19)13-5-2-4-12(23)9-13/h2-10H,1H3,(H,27,34)(H,28,29,33)
InChIKeyBZMJSIMFMMDXNM-UHFFFAOYSA-N
XLogP3.79
TPSA110.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.85
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2,6-difluorobenzamide?
The IUPAC name of N-[2-[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2,6-difluorobenzamide (CID 135880912) is N-[2-[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2,6-difluorobenzamide.
What is the SMILES notation for N-[2-[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2,6-difluorobenzamide?
The canonical SMILES for N-[2-[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2,6-difluorobenzamide is Cc1cc(NC(=O)c2c(F)cccc2F)n(-c2nc3c(cnn3-c3cccc(Cl)c3)c(=O)[nH]2)n1.
What is the InChIKey of N-[2-[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2,6-difluorobenzamide?
The InChIKey is BZMJSIMFMMDXNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClF2N7O2/c1-11-8-17(27-21(34)18-15(24)6-3-7-16(18)25)32(30-11)22-28-19-14(20(33)29-22)10-26-31(19)13-5-2-4-12(23)9-13/h2-10H,1H3,(H,27,34)(H,28,29,33).
What are the key properties of N-[2-[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2,6-difluorobenzamide?
N-[2-[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2,6-difluorobenzamide has a molecular weight of 481.85 g/mol, XLogP of 3.79, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2,6-difluorobenzamide is sourced from PubChem (CID 135880912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).