3-[4-(2-fluorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;3-[4-(2-methoxyethoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide

C45H49FN8O7 — CID 159861713

IUPAC3-[4-(2-fluorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;3-[4-(2-methoxyethoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide
SMILESC=CC(=O)N1CCC[C@@H](n2cc(C(N)=O)c(-c3ccc(OCCOC)cc3)n2)C1.C=CC(=O)N1CCC[C@@H](n2cc(C(N)=O)c(-c3ccc(Oc4ccccc4F)cc3)n2)C1
InChIInChI=1S/C24H23FN4O3.C21H26N4O4/c1-2-22(30)28-13-5-6-17(14-28)29-15-19(24(26)31)23(27-29)16-9-11-18(12-10-16)32-21-8-4-3-7-20(21)25;1-3-19(26)24-10-4-5-16(13-24)25-14-18(21(22)27)20(23-25)15-6-8-17(9-7-15)29-12-11-28-2/h2-4,7-12,15,17H,1,5-6,13-14H2,(H2,26,31);3,6-9,14,16H,1,4-5,10-13H2,2H3,(H2,22,27)/t17-;16-/m11/s1
InChIKeyNRFOTDLFFSAABI-IWOKJYGASA-N
MW832.93 g/mol
LogP5.95
Rot. Bonds14

About 3-[4-(2-fluorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;3-[4-(2-methoxyethoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide

3-[4-(2-fluorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;3-[4-(2-methoxyethoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide (PubChem CID 159861713) has the molecular formula C45H49FN8O7 and a molecular weight of 832.93 g/mol. Its IUPAC name is 3-[4-(2-fluorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;3-[4-(2-methoxyethoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-[4-(2-fluorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;3-[4-(2-methoxyethoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide
PubChem CID159861713
Molecular FormulaC45H49FN8O7
Molecular Weight832.93 g/mol
Exact Mass832.37
IUPAC Name3-[4-(2-fluorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;3-[4-(2-methoxyethoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide
SMILESC=CC(=O)N1CCC[C@@H](n2cc(C(N)=O)c(-c3ccc(OCCOC)cc3)n2)C1.C=CC(=O)N1CCC[C@@H](n2cc(C(N)=O)c(-c3ccc(Oc4ccccc4F)cc3)n2)C1
InChIInChI=1S/C24H23FN4O3.C21H26N4O4/c1-2-22(30)28-13-5-6-17(14-28)29-15-19(24(26)31)23(27-29)16-9-11-18(12-10-16)32-21-8-4-3-7-20(21)25;1-3-19(26)24-10-4-5-16(13-24)25-14-18(21(22)27)20(23-25)15-6-8-17(9-7-15)29-12-11-28-2/h2-4,7-12,15,17H,1,5-6,13-14H2,(H2,26,31);3,6-9,14,16H,1,4-5,10-13H2,2H3,(H2,22,27)/t17-;16-/m11/s1
InChIKeyNRFOTDLFFSAABI-IWOKJYGASA-N
XLogP5.95
TPSA190.13 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500832.93
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-fluorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;3-[4-(2-methoxyethoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide?
The IUPAC name of 3-[4-(2-fluorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;3-[4-(2-methoxyethoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide (CID 159861713) is 3-[4-(2-fluorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;3-[4-(2-methoxyethoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-[4-(2-fluorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;3-[4-(2-methoxyethoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide?
The canonical SMILES for 3-[4-(2-fluorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;3-[4-(2-methoxyethoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide is C=CC(=O)N1CCC[C@@H](n2cc(C(N)=O)c(-c3ccc(OCCOC)cc3)n2)C1.C=CC(=O)N1CCC[C@@H](n2cc(C(N)=O)c(-c3ccc(Oc4ccccc4F)cc3)n2)C1.
What is the InChIKey of 3-[4-(2-fluorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;3-[4-(2-methoxyethoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide?
The InChIKey is NRFOTDLFFSAABI-IWOKJYGASA-N. The full InChI is InChI=1S/C24H23FN4O3.C21H26N4O4/c1-2-22(30)28-13-5-6-17(14-28)29-15-19(24(26)31)23(27-29)16-9-11-18(12-10-16)32-21-8-4-3-7-20(21)25;1-3-19(26)24-10-4-5-16(13-24)25-14-18(21(22)27)20(23-25)15-6-8-17(9-7-15)29-12-11-28-2/h2-4,7-12,15,17H,1,5-6,13-14H2,(H2,26,31);3,6-9,14,16H,1,4-5,10-13H2,2H3,(H2,22,27)/t17-;16-/m11/s1.
What are the key properties of 3-[4-(2-fluorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;3-[4-(2-methoxyethoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide?
3-[4-(2-fluorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;3-[4-(2-methoxyethoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide has a molecular weight of 832.93 g/mol, XLogP of 5.95, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-fluorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;3-[4-(2-methoxyethoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 159861713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).