3-chloro-N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]-5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

C27H22ClF3N6O3 — CID 19464506

About 3-chloro-N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]-5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

3-chloro-N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]-5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 19464506) has the molecular formula C27H22ClF3N6O3 and a molecular weight of 570.96 g/mol. Its IUPAC name is 3-chloro-N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]-5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: 3-chloro-N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]-5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• PubChem CID: 19464506
• Molecular Formula: C27H22ClF3N6O3
• Molecular Weight: 570.96 g/mol
• Exact Mass: 570.14
• IUPAC Name: 3-chloro-N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]-5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• SMILES: CCc1ccc(OCn2cc(NC(=O)c3nn4c(C(F)(F)F)cc(-c5cccc(OC)c5)nc4c3Cl)cn2)cc1
• InChI: InChI=1S/C27H22ClF3N6O3/c1-3-16-7-9-19(10-8-16)40-15-36-14-18(13-32-36)33-26(38)24-23(28)25-34-21(17-5-4-6-20(11-17)39-2)12-22(27(29,30)31)37(25)35-24/h4-14H,3,15H2,1-2H3,(H,33,38)
• InChIKey: XFWVGNOPCUCNOE-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 95.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.96
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]-5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?

The IUPAC name of 3-chloro-N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]-5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 19464506) is 3-chloro-N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]-5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

What is the SMILES notation for 3-chloro-N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]-5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?

The canonical SMILES for 3-chloro-N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]-5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is CCc1ccc(OCn2cc(NC(=O)c3nn4c(C(F)(F)F)cc(-c5cccc(OC)c5)nc4c3Cl)cn2)cc1.

What is the InChIKey of 3-chloro-N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]-5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?

The InChIKey is XFWVGNOPCUCNOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClF3N6O3/c1-3-16-7-9-19(10-8-16)40-15-36-14-18(13-32-36)33-26(38)24-23(28)25-34-21(17-5-4-6-20(11-17)39-2)12-22(27(29,30)31)37(25)35-24/h4-14H,3,15H2,1-2H3,(H,33,38).

What are the key properties of 3-chloro-N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]-5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?

3-chloro-N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]-5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 570.96 g/mol, XLogP of 6.12, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]-5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 19464506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).