5-amino-1-[2-[4-(dimethylamino)but-2-enoyl-methylamino]ethyl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide

C25H30N6O3 — CID 123795858

IUPAC5-amino-1-[2-[4-(dimethylamino)but-2-enoyl-methylamino]ethyl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide
SMILESCN(C)CC=CC(=O)N(C)CCn1nc(-c2ccc(Oc3ccccc3)cc2)c(C(N)=O)c1N
InChIInChI=1S/C25H30N6O3/c1-29(2)15-7-10-21(32)30(3)16-17-31-24(26)22(25(27)33)23(28-31)18-11-13-20(14-12-18)34-19-8-5-4-6-9-19/h4-14H,15-17,26H2,1-3H3,(H2,27,33)
InChIKeyFOHHRBHCQFVGNE-UHFFFAOYSA-N
MW462.55 g/mol
LogP2.60
Rot. Bonds10

About 5-amino-1-[2-[4-(dimethylamino)but-2-enoyl-methylamino]ethyl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide

5-amino-1-[2-[4-(dimethylamino)but-2-enoyl-methylamino]ethyl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide (PubChem CID 123795858) has the molecular formula C25H30N6O3 and a molecular weight of 462.55 g/mol. Its IUPAC name is 5-amino-1-[2-[4-(dimethylamino)but-2-enoyl-methylamino]ethyl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-1-[2-[4-(dimethylamino)but-2-enoyl-methylamino]ethyl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide
PubChem CID123795858
Molecular FormulaC25H30N6O3
Molecular Weight462.55 g/mol
Exact Mass462.24
IUPAC Name5-amino-1-[2-[4-(dimethylamino)but-2-enoyl-methylamino]ethyl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide
SMILESCN(C)CC=CC(=O)N(C)CCn1nc(-c2ccc(Oc3ccccc3)cc2)c(C(N)=O)c1N
InChIInChI=1S/C25H30N6O3/c1-29(2)15-7-10-21(32)30(3)16-17-31-24(26)22(25(27)33)23(28-31)18-11-13-20(14-12-18)34-19-8-5-4-6-9-19/h4-14H,15-17,26H2,1-3H3,(H2,27,33)
InChIKeyFOHHRBHCQFVGNE-UHFFFAOYSA-N
XLogP2.60
TPSA119.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-amino-1-[2-[4-(dimethylamino)but-2-enoyl-methylamino]ethyl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide 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 5-amino-1-[2-[4-(dimethylamino)but-2-enoyl-methylamino]ethyl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide?
The IUPAC name of 5-amino-1-[2-[4-(dimethylamino)but-2-enoyl-methylamino]ethyl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide (CID 123795858) is 5-amino-1-[2-[4-(dimethylamino)but-2-enoyl-methylamino]ethyl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-1-[2-[4-(dimethylamino)but-2-enoyl-methylamino]ethyl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-1-[2-[4-(dimethylamino)but-2-enoyl-methylamino]ethyl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide is CN(C)CC=CC(=O)N(C)CCn1nc(-c2ccc(Oc3ccccc3)cc2)c(C(N)=O)c1N.
What is the InChIKey of 5-amino-1-[2-[4-(dimethylamino)but-2-enoyl-methylamino]ethyl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide?
The InChIKey is FOHHRBHCQFVGNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O3/c1-29(2)15-7-10-21(32)30(3)16-17-31-24(26)22(25(27)33)23(28-31)18-11-13-20(14-12-18)34-19-8-5-4-6-9-19/h4-14H,15-17,26H2,1-3H3,(H2,27,33).
What are the key properties of 5-amino-1-[2-[4-(dimethylamino)but-2-enoyl-methylamino]ethyl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide?
5-amino-1-[2-[4-(dimethylamino)but-2-enoyl-methylamino]ethyl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide has a molecular weight of 462.55 g/mol, XLogP of 2.60, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[2-[4-(dimethylamino)but-2-enoyl-methylamino]ethyl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide is sourced from PubChem (CID 123795858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).