5-amino-3-[4-(4-chlorophenoxy)phenyl]-1-[(3R)-1-[(E)-4-hydroxybut-2-enoyl]piperidin-3-yl]pyrazole-4-carboxamide

C25H26ClN5O4 — CID 90119519

IUPAC5-amino-3-[4-(4-chlorophenoxy)phenyl]-1-[(3R)-1-[(E)-4-hydroxybut-2-enoyl]piperidin-3-yl]pyrazole-4-carboxamide
SMILESNC(=O)c1c(-c2ccc(Oc3ccc(Cl)cc3)cc2)nn([C@@H]2CCCN(C(=O)/C=C/CO)C2)c1N
InChIInChI=1S/C25H26ClN5O4/c26-17-7-11-20(12-8-17)35-19-9-5-16(6-10-19)23-22(25(28)34)24(27)31(29-23)18-3-1-13-30(15-18)21(33)4-2-14-32/h2,4-12,18,32H,1,3,13-15,27H2,(H2,28,34)/b4-2+/t18-/m1/s1
InChIKeyIYXJXFBKVKQMBJ-ROVVAWJSSA-N
MW495.97 g/mol
LogP3.39
Rot. Bonds7

About 5-amino-3-[4-(4-chlorophenoxy)phenyl]-1-[(3R)-1-[(E)-4-hydroxybut-2-enoyl]piperidin-3-yl]pyrazole-4-carboxamide

5-amino-3-[4-(4-chlorophenoxy)phenyl]-1-[(3R)-1-[(E)-4-hydroxybut-2-enoyl]piperidin-3-yl]pyrazole-4-carboxamide (PubChem CID 90119519) has the molecular formula C25H26ClN5O4 and a molecular weight of 495.97 g/mol. Its IUPAC name is 5-amino-3-[4-(4-chlorophenoxy)phenyl]-1-[(3R)-1-[(E)-4-hydroxybut-2-enoyl]piperidin-3-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-3-[4-(4-chlorophenoxy)phenyl]-1-[(3R)-1-[(E)-4-hydroxybut-2-enoyl]piperidin-3-yl]pyrazole-4-carboxamide
PubChem CID90119519
Molecular FormulaC25H26ClN5O4
Molecular Weight495.97 g/mol
Exact Mass495.17
IUPAC Name5-amino-3-[4-(4-chlorophenoxy)phenyl]-1-[(3R)-1-[(E)-4-hydroxybut-2-enoyl]piperidin-3-yl]pyrazole-4-carboxamide
SMILESNC(=O)c1c(-c2ccc(Oc3ccc(Cl)cc3)cc2)nn([C@@H]2CCCN(C(=O)/C=C/CO)C2)c1N
InChIInChI=1S/C25H26ClN5O4/c26-17-7-11-20(12-8-17)35-19-9-5-16(6-10-19)23-22(25(28)34)24(27)31(29-23)18-3-1-13-30(15-18)21(33)4-2-14-32/h2,4-12,18,32H,1,3,13-15,27H2,(H2,28,34)/b4-2+/t18-/m1/s1
InChIKeyIYXJXFBKVKQMBJ-ROVVAWJSSA-N
XLogP3.39
TPSA136.70 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.97
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[(E)-4-hydroxybut-2-enoyl]piperidin-3-yl]pyrazole-4-carboxamide?
The IUPAC name of 5-amino-3-[4-(4-chlorophenoxy)phenyl]-1-[(3R)-1-[(E)-4-hydroxybut-2-enoyl]piperidin-3-yl]pyrazole-4-carboxamide (CID 90119519) is 5-amino-3-[4-(4-chlorophenoxy)phenyl]-1-[(3R)-1-[(E)-4-hydroxybut-2-enoyl]piperidin-3-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-3-[4-(4-chlorophenoxy)phenyl]-1-[(3R)-1-[(E)-4-hydroxybut-2-enoyl]piperidin-3-yl]pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-3-[4-(4-chlorophenoxy)phenyl]-1-[(3R)-1-[(E)-4-hydroxybut-2-enoyl]piperidin-3-yl]pyrazole-4-carboxamide is NC(=O)c1c(-c2ccc(Oc3ccc(Cl)cc3)cc2)nn([C@@H]2CCCN(C(=O)/C=C/CO)C2)c1N.
What is the InChIKey of 5-amino-3-[4-(4-chlorophenoxy)phenyl]-1-[(3R)-1-[(E)-4-hydroxybut-2-enoyl]piperidin-3-yl]pyrazole-4-carboxamide?
The InChIKey is IYXJXFBKVKQMBJ-ROVVAWJSSA-N. The full InChI is InChI=1S/C25H26ClN5O4/c26-17-7-11-20(12-8-17)35-19-9-5-16(6-10-19)23-22(25(28)34)24(27)31(29-23)18-3-1-13-30(15-18)21(33)4-2-14-32/h2,4-12,18,32H,1,3,13-15,27H2,(H2,28,34)/b4-2+/t18-/m1/s1.
What are the key properties of 5-amino-3-[4-(4-chlorophenoxy)phenyl]-1-[(3R)-1-[(E)-4-hydroxybut-2-enoyl]piperidin-3-yl]pyrazole-4-carboxamide?
5-amino-3-[4-(4-chlorophenoxy)phenyl]-1-[(3R)-1-[(E)-4-hydroxybut-2-enoyl]piperidin-3-yl]pyrazole-4-carboxamide has a molecular weight of 495.97 g/mol, XLogP of 3.39, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[4-(4-chlorophenoxy)phenyl]-1-[(3R)-1-[(E)-4-hydroxybut-2-enoyl]piperidin-3-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 90119519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).