3-(2,5-dimethoxyphenyl)-N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]-1H-pyrazole-5-carboxamide

C23H20FN5O3 — CID 122262929

IUPAC3-(2,5-dimethoxyphenyl)-N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]-1H-pyrazole-5-carboxamide
SMILESCOc1ccc(OC)c(-c2cc(C(=O)NCc3cc(-c4ccc(F)cc4)ncn3)[nH]n2)c1
InChIInChI=1S/C23H20FN5O3/c1-31-17-7-8-22(32-2)18(10-17)20-11-21(29-28-20)23(30)25-12-16-9-19(27-13-26-16)14-3-5-15(24)6-4-14/h3-11,13H,12H2,1-2H3,(H,25,30)(H,28,29)
InChIKeyNWRVCFODLSMJEV-UHFFFAOYSA-N
MW433.44 g/mol
LogP3.62
Rot. Bonds7

About 3-(2,5-dimethoxyphenyl)-N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]-1H-pyrazole-5-carboxamide

3-(2,5-dimethoxyphenyl)-N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]-1H-pyrazole-5-carboxamide (PubChem CID 122262929) has the molecular formula C23H20FN5O3 and a molecular weight of 433.44 g/mol. Its IUPAC name is 3-(2,5-dimethoxyphenyl)-N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(2,5-dimethoxyphenyl)-N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]-1H-pyrazole-5-carboxamide
PubChem CID122262929
Molecular FormulaC23H20FN5O3
Molecular Weight433.44 g/mol
Exact Mass433.16
IUPAC Name3-(2,5-dimethoxyphenyl)-N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]-1H-pyrazole-5-carboxamide
SMILESCOc1ccc(OC)c(-c2cc(C(=O)NCc3cc(-c4ccc(F)cc4)ncn3)[nH]n2)c1
InChIInChI=1S/C23H20FN5O3/c1-31-17-7-8-22(32-2)18(10-17)20-11-21(29-28-20)23(30)25-12-16-9-19(27-13-26-16)14-3-5-15(24)6-4-14/h3-11,13H,12H2,1-2H3,(H,25,30)(H,28,29)
InChIKeyNWRVCFODLSMJEV-UHFFFAOYSA-N
XLogP3.62
TPSA102.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.44
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethoxyphenyl)-N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-(2,5-dimethoxyphenyl)-N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]-1H-pyrazole-5-carboxamide (CID 122262929) is 3-(2,5-dimethoxyphenyl)-N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(2,5-dimethoxyphenyl)-N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(2,5-dimethoxyphenyl)-N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]-1H-pyrazole-5-carboxamide is COc1ccc(OC)c(-c2cc(C(=O)NCc3cc(-c4ccc(F)cc4)ncn3)[nH]n2)c1.
What is the InChIKey of 3-(2,5-dimethoxyphenyl)-N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]-1H-pyrazole-5-carboxamide?
The InChIKey is NWRVCFODLSMJEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN5O3/c1-31-17-7-8-22(32-2)18(10-17)20-11-21(29-28-20)23(30)25-12-16-9-19(27-13-26-16)14-3-5-15(24)6-4-14/h3-11,13H,12H2,1-2H3,(H,25,30)(H,28,29).
What are the key properties of 3-(2,5-dimethoxyphenyl)-N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]-1H-pyrazole-5-carboxamide?
3-(2,5-dimethoxyphenyl)-N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]-1H-pyrazole-5-carboxamide has a molecular weight of 433.44 g/mol, XLogP of 3.62, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethoxyphenyl)-N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 122262929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).