1-[[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-2-yl]methyl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide

C27H31N5O3 — CID 73053208

IUPAC1-[[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-2-yl]methyl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide
SMILESCN(C)C/C=C/C(=O)N1CCC[C@H]1Cn1cc(C(N)=O)c(-c2ccc(Oc3ccccc3)cc2)n1
InChIInChI=1S/C27H31N5O3/c1-30(2)16-7-11-25(33)32-17-6-8-21(32)18-31-19-24(27(28)34)26(29-31)20-12-14-23(15-13-20)35-22-9-4-3-5-10-22/h3-5,7,9-15,19,21H,6,8,16-18H2,1-2H3,(H2,28,34)/b11-7+/t21-/m0/s1
InChIKeyVJWVSOXMTNXYDD-AKERNLMBSA-N
MW473.58 g/mol
LogP3.55
Rot. Bonds9

About 1-[[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-2-yl]methyl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide

1-[[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-2-yl]methyl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide (PubChem CID 73053208) has the molecular formula C27H31N5O3 and a molecular weight of 473.58 g/mol. Its IUPAC name is 1-[[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-2-yl]methyl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-2-yl]methyl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide
PubChem CID73053208
Molecular FormulaC27H31N5O3
Molecular Weight473.58 g/mol
Exact Mass473.24
IUPAC Name1-[[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-2-yl]methyl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide
SMILESCN(C)C/C=C/C(=O)N1CCC[C@H]1Cn1cc(C(N)=O)c(-c2ccc(Oc3ccccc3)cc2)n1
InChIInChI=1S/C27H31N5O3/c1-30(2)16-7-11-25(33)32-17-6-8-21(32)18-31-19-24(27(28)34)26(29-31)20-12-14-23(15-13-20)35-22-9-4-3-5-10-22/h3-5,7,9-15,19,21H,6,8,16-18H2,1-2H3,(H2,28,34)/b11-7+/t21-/m0/s1
InChIKeyVJWVSOXMTNXYDD-AKERNLMBSA-N
XLogP3.55
TPSA93.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-2-yl]methyl]-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 1-[[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-2-yl]methyl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide?
The IUPAC name of 1-[[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-2-yl]methyl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide (CID 73053208) is 1-[[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-2-yl]methyl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-[[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-2-yl]methyl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-[[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-2-yl]methyl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide is CN(C)C/C=C/C(=O)N1CCC[C@H]1Cn1cc(C(N)=O)c(-c2ccc(Oc3ccccc3)cc2)n1.
What is the InChIKey of 1-[[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-2-yl]methyl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide?
The InChIKey is VJWVSOXMTNXYDD-AKERNLMBSA-N. The full InChI is InChI=1S/C27H31N5O3/c1-30(2)16-7-11-25(33)32-17-6-8-21(32)18-31-19-24(27(28)34)26(29-31)20-12-14-23(15-13-20)35-22-9-4-3-5-10-22/h3-5,7,9-15,19,21H,6,8,16-18H2,1-2H3,(H2,28,34)/b11-7+/t21-/m0/s1.
What are the key properties of 1-[[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-2-yl]methyl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide?
1-[[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-2-yl]methyl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide has a molecular weight of 473.58 g/mol, XLogP of 3.55, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-2-yl]methyl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide is sourced from PubChem (CID 73053208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).