(Z)-but-2-enedioic acid;1-(propan-2-ylamino)-3-[4-[(E)-3-pyrazol-1-ylprop-1-enyl]phenoxy]propan-2-ol

C22H29N3O6 — CID 70443448

IUPAC(Z)-but-2-enedioic acid;1-(propan-2-ylamino)-3-[4-[(E)-3-pyrazol-1-ylprop-1-enyl]phenoxy]propan-2-ol
SMILESCC(C)NCC(O)COc1ccc(/C=C/Cn2cccn2)cc1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C18H25N3O2.C4H4O4/c1-15(2)19-13-17(22)14-23-18-8-6-16(7-9-18)5-3-11-21-12-4-10-20-21;5-3(6)1-2-4(7)8/h3-10,12,15,17,19,22H,11,13-14H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b5-3+;2-1-
InChIKeyNFJFHQXZNKHCBM-LHBRAKMCSA-N
MW431.49 g/mol
LogP2.05
Rot. Bonds11

About (Z)-but-2-enedioic acid;1-(propan-2-ylamino)-3-[4-[(E)-3-pyrazol-1-ylprop-1-enyl]phenoxy]propan-2-ol

(Z)-but-2-enedioic acid;1-(propan-2-ylamino)-3-[4-[(E)-3-pyrazol-1-ylprop-1-enyl]phenoxy]propan-2-ol (PubChem CID 70443448) has the molecular formula C22H29N3O6 and a molecular weight of 431.49 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;1-(propan-2-ylamino)-3-[4-[(E)-3-pyrazol-1-ylprop-1-enyl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;1-(propan-2-ylamino)-3-[4-[(E)-3-pyrazol-1-ylprop-1-enyl]phenoxy]propan-2-ol
PubChem CID70443448
Molecular FormulaC22H29N3O6
Molecular Weight431.49 g/mol
Exact Mass431.21
IUPAC Name(Z)-but-2-enedioic acid;1-(propan-2-ylamino)-3-[4-[(E)-3-pyrazol-1-ylprop-1-enyl]phenoxy]propan-2-ol
SMILESCC(C)NCC(O)COc1ccc(/C=C/Cn2cccn2)cc1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C18H25N3O2.C4H4O4/c1-15(2)19-13-17(22)14-23-18-8-6-16(7-9-18)5-3-11-21-12-4-10-20-21;5-3(6)1-2-4(7)8/h3-10,12,15,17,19,22H,11,13-14H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b5-3+;2-1-
InChIKeyNFJFHQXZNKHCBM-LHBRAKMCSA-N
XLogP2.05
TPSA133.91 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 52.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (Z)-but-2-enedioic acid;1-(propan-2-ylamino)-3-[4-[(E)-3-pyrazol-1-ylprop-1-enyl]phenoxy]propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;1-(propan-2-ylamino)-3-[4-[(E)-3-pyrazol-1-ylprop-1-enyl]phenoxy]propan-2-ol?
The IUPAC name of (Z)-but-2-enedioic acid;1-(propan-2-ylamino)-3-[4-[(E)-3-pyrazol-1-ylprop-1-enyl]phenoxy]propan-2-ol (CID 70443448) is (Z)-but-2-enedioic acid;1-(propan-2-ylamino)-3-[4-[(E)-3-pyrazol-1-ylprop-1-enyl]phenoxy]propan-2-ol.
What is the SMILES notation for (Z)-but-2-enedioic acid;1-(propan-2-ylamino)-3-[4-[(E)-3-pyrazol-1-ylprop-1-enyl]phenoxy]propan-2-ol?
The canonical SMILES for (Z)-but-2-enedioic acid;1-(propan-2-ylamino)-3-[4-[(E)-3-pyrazol-1-ylprop-1-enyl]phenoxy]propan-2-ol is CC(C)NCC(O)COc1ccc(/C=C/Cn2cccn2)cc1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;1-(propan-2-ylamino)-3-[4-[(E)-3-pyrazol-1-ylprop-1-enyl]phenoxy]propan-2-ol?
The InChIKey is NFJFHQXZNKHCBM-LHBRAKMCSA-N. The full InChI is InChI=1S/C18H25N3O2.C4H4O4/c1-15(2)19-13-17(22)14-23-18-8-6-16(7-9-18)5-3-11-21-12-4-10-20-21;5-3(6)1-2-4(7)8/h3-10,12,15,17,19,22H,11,13-14H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b5-3+;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;1-(propan-2-ylamino)-3-[4-[(E)-3-pyrazol-1-ylprop-1-enyl]phenoxy]propan-2-ol?
(Z)-but-2-enedioic acid;1-(propan-2-ylamino)-3-[4-[(E)-3-pyrazol-1-ylprop-1-enyl]phenoxy]propan-2-ol has a molecular weight of 431.49 g/mol, XLogP of 2.05, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;1-(propan-2-ylamino)-3-[4-[(E)-3-pyrazol-1-ylprop-1-enyl]phenoxy]propan-2-ol is sourced from PubChem (CID 70443448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).