1-[4-[3-(4-chloro-3-methoxyphenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one;1-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one

C44H45Cl2F3N10O3 — CID 157096567

IUPAC1-[4-[3-(4-chloro-3-methoxyphenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one;1-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC(c2[nH]nc(-c3ccc(Cl)c(C(F)(F)F)c3)c2-c2ccncn2)CC1.CCC(=O)N1CCC(c2[nH]nc(-c3ccc(Cl)c(OC)c3)c2-c2ccncn2)CC1
InChIInChI=1S/C22H21ClF3N5O.C22H24ClN5O2/c1-2-18(32)31-9-6-13(7-10-31)20-19(17-5-8-27-12-28-17)21(30-29-20)14-3-4-16(23)15(11-14)22(24,25)26;1-3-19(29)28-10-7-14(8-11-28)21-20(17-6-9-24-13-25-17)22(27-26-21)15-4-5-16(23)18(12-15)30-2/h3-5,8,11-13H,2,6-7,9-10H2,1H3,(H,29,30);4-6,9,12-14H,3,7-8,10-11H2,1-2H3,(H,26,27)
InChIKeyAFGWNZQZGRAFBL-UHFFFAOYSA-N
MW889.81 g/mol
LogP9.63
Rot. Bonds9

About 1-[4-[3-(4-chloro-3-methoxyphenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one;1-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one

1-[4-[3-(4-chloro-3-methoxyphenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one;1-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one (PubChem CID 157096567) has the molecular formula C44H45Cl2F3N10O3 and a molecular weight of 889.81 g/mol. Its IUPAC name is 1-[4-[3-(4-chloro-3-methoxyphenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one;1-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-[3-(4-chloro-3-methoxyphenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one;1-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one
PubChem CID157096567
Molecular FormulaC44H45Cl2F3N10O3
Molecular Weight889.81 g/mol
Exact Mass888.30
IUPAC Name1-[4-[3-(4-chloro-3-methoxyphenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one;1-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC(c2[nH]nc(-c3ccc(Cl)c(C(F)(F)F)c3)c2-c2ccncn2)CC1.CCC(=O)N1CCC(c2[nH]nc(-c3ccc(Cl)c(OC)c3)c2-c2ccncn2)CC1
InChIInChI=1S/C22H21ClF3N5O.C22H24ClN5O2/c1-2-18(32)31-9-6-13(7-10-31)20-19(17-5-8-27-12-28-17)21(30-29-20)14-3-4-16(23)15(11-14)22(24,25)26;1-3-19(29)28-10-7-14(8-11-28)21-20(17-6-9-24-13-25-17)22(27-26-21)15-4-5-16(23)18(12-15)30-2/h3-5,8,11-13H,2,6-7,9-10H2,1H3,(H,29,30);4-6,9,12-14H,3,7-8,10-11H2,1-2H3,(H,26,27)
InChIKeyAFGWNZQZGRAFBL-UHFFFAOYSA-N
XLogP9.63
TPSA158.77 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500889.81
LogP ≤ 59.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[4-[3-(4-chloro-3-methoxyphenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one;1-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one with MolForge

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Related Compounds

4-chloro-3-(2-methoxypyrimidin-5-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide;4-chloro-3-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]benzamide;4-fluoro-3-(2-methoxypyrimidin-5-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide;4-fluoro-3-(1-methylpyrazol-4-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide;4-fluoro-3-(1H-pyrazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide;4-fluoro-3-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 159249261
4-chloro-3-(1-methylpyrazol-4-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide;4-chloro-3-(1H-pyrazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide;6-(3,6-dihydro-2H-pyran-4-yl)-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;6-methyl-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;6-(oxan-4-yl)-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
CID 159909995
2-hydroxy-1-[4-[3-(3-methoxyphenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]ethanone;1-[4-[4-pyrimidin-4-yl-3-[3-(trifluoromethoxy)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one
CID 161700761
N-[[5-[4-chloro-3-(1,1-difluoroethyl)-5-(3-methylbutoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[3-(1,1-difluoroethyl)-5-pyridin-2-yloxyphenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[3-(1,1-difluoroethyl)-5-pyrimidin-5-yloxyphenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine
CID 162125472
1-[4-[3-(4-chloro-3-methoxyphenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone
CID 10432697
1-[4-[3-(4-chloro-3-methoxyphenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one
CID 60084471
4-(4-Chloro-3-methoxyphenyl)-4-isocyanopiperidine;1-[4-(4-chloro-3-methoxyphenyl)-4-isocyanopiperidin-1-yl]-2-(4-chloro-5-methyl-3-pyrimidin-2-ylpyrazol-1-yl)ethanone
CID 161149478

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(4-chloro-3-methoxyphenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one;1-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one?
The IUPAC name of 1-[4-[3-(4-chloro-3-methoxyphenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one;1-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one (CID 157096567) is 1-[4-[3-(4-chloro-3-methoxyphenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one;1-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-[3-(4-chloro-3-methoxyphenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one;1-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 1-[4-[3-(4-chloro-3-methoxyphenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one;1-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one is CCC(=O)N1CCC(c2[nH]nc(-c3ccc(Cl)c(C(F)(F)F)c3)c2-c2ccncn2)CC1.CCC(=O)N1CCC(c2[nH]nc(-c3ccc(Cl)c(OC)c3)c2-c2ccncn2)CC1.
What is the InChIKey of 1-[4-[3-(4-chloro-3-methoxyphenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one;1-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one?
The InChIKey is AFGWNZQZGRAFBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF3N5O.C22H24ClN5O2/c1-2-18(32)31-9-6-13(7-10-31)20-19(17-5-8-27-12-28-17)21(30-29-20)14-3-4-16(23)15(11-14)22(24,25)26;1-3-19(29)28-10-7-14(8-11-28)21-20(17-6-9-24-13-25-17)22(27-26-21)15-4-5-16(23)18(12-15)30-2/h3-5,8,11-13H,2,6-7,9-10H2,1H3,(H,29,30);4-6,9,12-14H,3,7-8,10-11H2,1-2H3,(H,26,27).
What are the key properties of 1-[4-[3-(4-chloro-3-methoxyphenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one;1-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one?
1-[4-[3-(4-chloro-3-methoxyphenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one;1-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one has a molecular weight of 889.81 g/mol, XLogP of 9.63, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(4-chloro-3-methoxyphenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one;1-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 157096567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).