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

C24H23ClN4O3 — CID 73051168

IUPAC3-[4-(3-chlorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide
SMILESC=CC(=O)N1CCC[C@@H](n2cc(C(N)=O)c(-c3ccc(Oc4cccc(Cl)c4)cc3)n2)C1
InChIInChI=1S/C24H23ClN4O3/c1-2-22(30)28-12-4-6-18(14-28)29-15-21(24(26)31)23(27-29)16-8-10-19(11-9-16)32-20-7-3-5-17(25)13-20/h2-3,5,7-11,13,15,18H,1,4,6,12,14H2,(H2,26,31)/t18-/m1/s1
InChIKeyKHWOALIDBKQYGK-GOSISDBHSA-N
MW450.93 g/mol
LogP4.44
Rot. Bonds6

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

3-[4-(3-chlorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide (PubChem CID 73051168) has the molecular formula C24H23ClN4O3 and a molecular weight of 450.93 g/mol. Its IUPAC name is 3-[4-(3-chlorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-[4-(3-chlorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide
PubChem CID73051168
Molecular FormulaC24H23ClN4O3
Molecular Weight450.93 g/mol
Exact Mass450.15
IUPAC Name3-[4-(3-chlorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide
SMILESC=CC(=O)N1CCC[C@@H](n2cc(C(N)=O)c(-c3ccc(Oc4cccc(Cl)c4)cc3)n2)C1
InChIInChI=1S/C24H23ClN4O3/c1-2-22(30)28-12-4-6-18(14-28)29-15-21(24(26)31)23(27-29)16-8-10-19(11-9-16)32-20-7-3-5-17(25)13-20/h2-3,5,7-11,13,15,18H,1,4,6,12,14H2,(H2,26,31)/t18-/m1/s1
InChIKeyKHWOALIDBKQYGK-GOSISDBHSA-N
XLogP4.44
TPSA90.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.93
LogP ≤ 54.44
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-(3-chlorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide?
The IUPAC name of 3-[4-(3-chlorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide (CID 73051168) is 3-[4-(3-chlorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-[4-(3-chlorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide?
The canonical SMILES for 3-[4-(3-chlorophenoxy)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(Oc4cccc(Cl)c4)cc3)n2)C1.
What is the InChIKey of 3-[4-(3-chlorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide?
The InChIKey is KHWOALIDBKQYGK-GOSISDBHSA-N. The full InChI is InChI=1S/C24H23ClN4O3/c1-2-22(30)28-12-4-6-18(14-28)29-15-21(24(26)31)23(27-29)16-8-10-19(11-9-16)32-20-7-3-5-17(25)13-20/h2-3,5,7-11,13,15,18H,1,4,6,12,14H2,(H2,26,31)/t18-/m1/s1.
What are the key properties of 3-[4-(3-chlorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide?
3-[4-(3-chlorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide has a molecular weight of 450.93 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-chlorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 73051168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).