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

C22H18FN5O2 — CID 122262426

IUPAC3-(4-fluorophenyl)-N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-1H-pyrazole-5-carboxamide
SMILESCOc1ccc(-c2cc(CNC(=O)c3cc(-c4ccc(F)cc4)n[nH]3)ncn2)cc1
InChIInChI=1S/C22H18FN5O2/c1-30-18-8-4-14(5-9-18)19-10-17(25-13-26-19)12-24-22(29)21-11-20(27-28-21)15-2-6-16(23)7-3-15/h2-11,13H,12H2,1H3,(H,24,29)(H,27,28)
InChIKeyJXGWQPUJNXUKOK-UHFFFAOYSA-N
MW403.42 g/mol
LogP3.61
Rot. Bonds6

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

3-(4-fluorophenyl)-N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-1H-pyrazole-5-carboxamide (PubChem CID 122262426) has the molecular formula C22H18FN5O2 and a molecular weight of 403.42 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(4-fluorophenyl)-N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-1H-pyrazole-5-carboxamide
PubChem CID122262426
Molecular FormulaC22H18FN5O2
Molecular Weight403.42 g/mol
Exact Mass403.14
IUPAC Name3-(4-fluorophenyl)-N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-1H-pyrazole-5-carboxamide
SMILESCOc1ccc(-c2cc(CNC(=O)c3cc(-c4ccc(F)cc4)n[nH]3)ncn2)cc1
InChIInChI=1S/C22H18FN5O2/c1-30-18-8-4-14(5-9-18)19-10-17(25-13-26-19)12-24-22(29)21-11-20(27-28-21)15-2-6-16(23)7-3-15/h2-11,13H,12H2,1H3,(H,24,29)(H,27,28)
InChIKeyJXGWQPUJNXUKOK-UHFFFAOYSA-N
XLogP3.61
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.42
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-(4-fluorophenyl)-N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-1H-pyrazole-5-carboxamide (CID 122262426) is 3-(4-fluorophenyl)-N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(4-fluorophenyl)-N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(4-fluorophenyl)-N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-1H-pyrazole-5-carboxamide is COc1ccc(-c2cc(CNC(=O)c3cc(-c4ccc(F)cc4)n[nH]3)ncn2)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-1H-pyrazole-5-carboxamide?
The InChIKey is JXGWQPUJNXUKOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN5O2/c1-30-18-8-4-14(5-9-18)19-10-17(25-13-26-19)12-24-22(29)21-11-20(27-28-21)15-2-6-16(23)7-3-15/h2-11,13H,12H2,1H3,(H,24,29)(H,27,28).
What are the key properties of 3-(4-fluorophenyl)-N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-1H-pyrazole-5-carboxamide?
3-(4-fluorophenyl)-N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-1H-pyrazole-5-carboxamide has a molecular weight of 403.42 g/mol, XLogP of 3.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 122262426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).