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

C24H24ClN5O3 — CID 90119264

IUPAC5-amino-3-[4-(4-chlorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide
SMILESC=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccc(Cl)cc4)cc3)c(C(N)=O)c2N)C1
InChIInChI=1S/C24H24ClN5O3/c1-2-20(31)29-13-3-4-17(14-29)30-23(26)21(24(27)32)22(28-30)15-5-9-18(10-6-15)33-19-11-7-16(25)8-12-19/h2,5-12,17H,1,3-4,13-14,26H2,(H2,27,32)/t17-/m1/s1
InChIKeyHOUMQZGBNXSVNG-QGZVFWFLSA-N
MW465.94 g/mol
LogP4.03
Rot. Bonds6

About 5-amino-3-[4-(4-chlorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide

5-amino-3-[4-(4-chlorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide (PubChem CID 90119264) has the molecular formula C24H24ClN5O3 and a molecular weight of 465.94 g/mol. Its IUPAC name is 5-amino-3-[4-(4-chlorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-3-[4-(4-chlorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide
PubChem CID90119264
Molecular FormulaC24H24ClN5O3
Molecular Weight465.94 g/mol
Exact Mass465.16
IUPAC Name5-amino-3-[4-(4-chlorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide
SMILESC=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccc(Cl)cc4)cc3)c(C(N)=O)c2N)C1
InChIInChI=1S/C24H24ClN5O3/c1-2-20(31)29-13-3-4-17(14-29)30-23(26)21(24(27)32)22(28-30)15-5-9-18(10-6-15)33-19-11-7-16(25)8-12-19/h2,5-12,17H,1,3-4,13-14,26H2,(H2,27,32)/t17-/m1/s1
InChIKeyHOUMQZGBNXSVNG-QGZVFWFLSA-N
XLogP4.03
TPSA116.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.94
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 5-amino-3-[4-(4-chlorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide?
The IUPAC name of 5-amino-3-[4-(4-chlorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide (CID 90119264) is 5-amino-3-[4-(4-chlorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-3-[4-(4-chlorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-3-[4-(4-chlorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide is C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccc(Cl)cc4)cc3)c(C(N)=O)c2N)C1.
What is the InChIKey of 5-amino-3-[4-(4-chlorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide?
The InChIKey is HOUMQZGBNXSVNG-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H24ClN5O3/c1-2-20(31)29-13-3-4-17(14-29)30-23(26)21(24(27)32)22(28-30)15-5-9-18(10-6-15)33-19-11-7-16(25)8-12-19/h2,5-12,17H,1,3-4,13-14,26H2,(H2,27,32)/t17-/m1/s1.
What are the key properties of 5-amino-3-[4-(4-chlorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide?
5-amino-3-[4-(4-chlorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide has a molecular weight of 465.94 g/mol, XLogP of 4.03, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[4-(4-chlorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 90119264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).