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

C24H22ClFN4O3 — CID 123866128

IUPAC3-[4-(4-chloro-3-fluorophenoxy)phenyl]-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide
SMILESC=CC(=O)N1CCCC(n2cc(C(N)=O)c(-c3ccc(Oc4ccc(Cl)c(F)c4)cc3)n2)C1
InChIInChI=1S/C24H22ClFN4O3/c1-2-22(31)29-11-3-4-16(13-29)30-14-19(24(27)32)23(28-30)15-5-7-17(8-6-15)33-18-9-10-20(25)21(26)12-18/h2,5-10,12,14,16H,1,3-4,11,13H2,(H2,27,32)
InChIKeyKPLCGJZZOPZHNY-UHFFFAOYSA-N
MW468.92 g/mol
LogP4.58
Rot. Bonds6

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

3-[4-(4-chloro-3-fluorophenoxy)phenyl]-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide (PubChem CID 123866128) has the molecular formula C24H22ClFN4O3 and a molecular weight of 468.92 g/mol. Its IUPAC name is 3-[4-(4-chloro-3-fluorophenoxy)phenyl]-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-[4-(4-chloro-3-fluorophenoxy)phenyl]-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide
PubChem CID123866128
Molecular FormulaC24H22ClFN4O3
Molecular Weight468.92 g/mol
Exact Mass468.14
IUPAC Name3-[4-(4-chloro-3-fluorophenoxy)phenyl]-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide
SMILESC=CC(=O)N1CCCC(n2cc(C(N)=O)c(-c3ccc(Oc4ccc(Cl)c(F)c4)cc3)n2)C1
InChIInChI=1S/C24H22ClFN4O3/c1-2-22(31)29-11-3-4-16(13-29)30-14-19(24(27)32)23(28-30)15-5-7-17(8-6-15)33-18-9-10-20(25)21(26)12-18/h2,5-10,12,14,16H,1,3-4,11,13H2,(H2,27,32)
InChIKeyKPLCGJZZOPZHNY-UHFFFAOYSA-N
XLogP4.58
TPSA90.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.92
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-chloro-3-fluorophenoxy)phenyl]-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide?
The IUPAC name of 3-[4-(4-chloro-3-fluorophenoxy)phenyl]-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide (CID 123866128) is 3-[4-(4-chloro-3-fluorophenoxy)phenyl]-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide.
What is the SMILES notation for 3-[4-(4-chloro-3-fluorophenoxy)phenyl]-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide?
The canonical SMILES for 3-[4-(4-chloro-3-fluorophenoxy)phenyl]-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide is C=CC(=O)N1CCCC(n2cc(C(N)=O)c(-c3ccc(Oc4ccc(Cl)c(F)c4)cc3)n2)C1.
What is the InChIKey of 3-[4-(4-chloro-3-fluorophenoxy)phenyl]-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide?
The InChIKey is KPLCGJZZOPZHNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClFN4O3/c1-2-22(31)29-11-3-4-16(13-29)30-14-19(24(27)32)23(28-30)15-5-7-17(8-6-15)33-18-9-10-20(25)21(26)12-18/h2,5-10,12,14,16H,1,3-4,11,13H2,(H2,27,32).
What are the key properties of 3-[4-(4-chloro-3-fluorophenoxy)phenyl]-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide?
3-[4-(4-chloro-3-fluorophenoxy)phenyl]-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide has a molecular weight of 468.92 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-chloro-3-fluorophenoxy)phenyl]-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide is sourced from PubChem (CID 123866128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).