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

C20H14FN7O2S — CID 135880987

IUPACN-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]thiophene-2-carboxamide
SMILESCc1cc(NC(=O)c2cccs2)n(-c2nc3c(cnn3-c3ccc(F)cc3)c(=O)[nH]2)n1
InChIInChI=1S/C20H14FN7O2S/c1-11-9-16(23-19(30)15-3-2-8-31-15)28(26-11)20-24-17-14(18(29)25-20)10-22-27(17)13-6-4-12(21)5-7-13/h2-10H,1H3,(H,23,30)(H,24,25,29)
InChIKeySVIBPYRLPHTHGQ-UHFFFAOYSA-N
MW435.44 g/mol
LogP3.06
Rot. Bonds4

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

N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]thiophene-2-carboxamide (PubChem CID 135880987) has the molecular formula C20H14FN7O2S and a molecular weight of 435.44 g/mol. Its IUPAC name is N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]thiophene-2-carboxamide
PubChem CID135880987
Molecular FormulaC20H14FN7O2S
Molecular Weight435.44 g/mol
Exact Mass435.09
IUPAC NameN-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]thiophene-2-carboxamide
SMILESCc1cc(NC(=O)c2cccs2)n(-c2nc3c(cnn3-c3ccc(F)cc3)c(=O)[nH]2)n1
InChIInChI=1S/C20H14FN7O2S/c1-11-9-16(23-19(30)15-3-2-8-31-15)28(26-11)20-24-17-14(18(29)25-20)10-22-27(17)13-6-4-12(21)5-7-13/h2-10H,1H3,(H,23,30)(H,24,25,29)
InChIKeySVIBPYRLPHTHGQ-UHFFFAOYSA-N
XLogP3.06
TPSA110.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.44
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]thiophene-2-carboxamide?
The IUPAC name of N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]thiophene-2-carboxamide (CID 135880987) is N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]thiophene-2-carboxamide is Cc1cc(NC(=O)c2cccs2)n(-c2nc3c(cnn3-c3ccc(F)cc3)c(=O)[nH]2)n1.
What is the InChIKey of N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]thiophene-2-carboxamide?
The InChIKey is SVIBPYRLPHTHGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14FN7O2S/c1-11-9-16(23-19(30)15-3-2-8-31-15)28(26-11)20-24-17-14(18(29)25-20)10-22-27(17)13-6-4-12(21)5-7-13/h2-10H,1H3,(H,23,30)(H,24,25,29).
What are the key properties of N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]thiophene-2-carboxamide?
N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]thiophene-2-carboxamide has a molecular weight of 435.44 g/mol, XLogP of 3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]thiophene-2-carboxamide is sourced from PubChem (CID 135880987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).