3-(4-phenylphenyl)-1-[(2S)-2-[5-(1-propylpyrazol-4-yl)-1H-imidazole-2-carbonyl]pyrrolidin-1-yl]propan-1-one

C29H31N5O2 — CID 52942413

IUPAC3-(4-phenylphenyl)-1-[(2S)-2-[5-(1-propylpyrazol-4-yl)-1H-imidazole-2-carbonyl]pyrrolidin-1-yl]propan-1-one
SMILESCCCn1cc(-c2cnc(C(=O)[C@@H]3CCCN3C(=O)CCc3ccc(-c4ccccc4)cc3)[nH]2)cn1
InChIInChI=1S/C29H31N5O2/c1-2-16-33-20-24(18-31-33)25-19-30-29(32-25)28(36)26-9-6-17-34(26)27(35)15-12-21-10-13-23(14-11-21)22-7-4-3-5-8-22/h3-5,7-8,10-11,13-14,18-20,26H,2,6,9,12,15-17H2,1H3,(H,30,32)/t26-/m0/s1
InChIKeyPBCPYTZNLKXZGO-SANMLTNESA-N
MW481.60 g/mol
LogP5.16
Rot. Bonds9

About 3-(4-phenylphenyl)-1-[(2S)-2-[5-(1-propylpyrazol-4-yl)-1H-imidazole-2-carbonyl]pyrrolidin-1-yl]propan-1-one

3-(4-phenylphenyl)-1-[(2S)-2-[5-(1-propylpyrazol-4-yl)-1H-imidazole-2-carbonyl]pyrrolidin-1-yl]propan-1-one (PubChem CID 52942413) has the molecular formula C29H31N5O2 and a molecular weight of 481.60 g/mol. Its IUPAC name is 3-(4-phenylphenyl)-1-[(2S)-2-[5-(1-propylpyrazol-4-yl)-1H-imidazole-2-carbonyl]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-phenylphenyl)-1-[(2S)-2-[5-(1-propylpyrazol-4-yl)-1H-imidazole-2-carbonyl]pyrrolidin-1-yl]propan-1-one
PubChem CID52942413
Molecular FormulaC29H31N5O2
Molecular Weight481.60 g/mol
Exact Mass481.25
IUPAC Name3-(4-phenylphenyl)-1-[(2S)-2-[5-(1-propylpyrazol-4-yl)-1H-imidazole-2-carbonyl]pyrrolidin-1-yl]propan-1-one
SMILESCCCn1cc(-c2cnc(C(=O)[C@@H]3CCCN3C(=O)CCc3ccc(-c4ccccc4)cc3)[nH]2)cn1
InChIInChI=1S/C29H31N5O2/c1-2-16-33-20-24(18-31-33)25-19-30-29(32-25)28(36)26-9-6-17-34(26)27(35)15-12-21-10-13-23(14-11-21)22-7-4-3-5-8-22/h3-5,7-8,10-11,13-14,18-20,26H,2,6,9,12,15-17H2,1H3,(H,30,32)/t26-/m0/s1
InChIKeyPBCPYTZNLKXZGO-SANMLTNESA-N
XLogP5.16
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.60
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(4-phenylphenyl)-1-[(2S)-2-[5-(1-propylpyrazol-4-yl)-1H-imidazole-2-carbonyl]pyrrolidin-1-yl]propan-1-one 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 3-(4-phenylphenyl)-1-[(2S)-2-[5-(1-propylpyrazol-4-yl)-1H-imidazole-2-carbonyl]pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-(4-phenylphenyl)-1-[(2S)-2-[5-(1-propylpyrazol-4-yl)-1H-imidazole-2-carbonyl]pyrrolidin-1-yl]propan-1-one (CID 52942413) is 3-(4-phenylphenyl)-1-[(2S)-2-[5-(1-propylpyrazol-4-yl)-1H-imidazole-2-carbonyl]pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(4-phenylphenyl)-1-[(2S)-2-[5-(1-propylpyrazol-4-yl)-1H-imidazole-2-carbonyl]pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-(4-phenylphenyl)-1-[(2S)-2-[5-(1-propylpyrazol-4-yl)-1H-imidazole-2-carbonyl]pyrrolidin-1-yl]propan-1-one is CCCn1cc(-c2cnc(C(=O)[C@@H]3CCCN3C(=O)CCc3ccc(-c4ccccc4)cc3)[nH]2)cn1.
What is the InChIKey of 3-(4-phenylphenyl)-1-[(2S)-2-[5-(1-propylpyrazol-4-yl)-1H-imidazole-2-carbonyl]pyrrolidin-1-yl]propan-1-one?
The InChIKey is PBCPYTZNLKXZGO-SANMLTNESA-N. The full InChI is InChI=1S/C29H31N5O2/c1-2-16-33-20-24(18-31-33)25-19-30-29(32-25)28(36)26-9-6-17-34(26)27(35)15-12-21-10-13-23(14-11-21)22-7-4-3-5-8-22/h3-5,7-8,10-11,13-14,18-20,26H,2,6,9,12,15-17H2,1H3,(H,30,32)/t26-/m0/s1.
What are the key properties of 3-(4-phenylphenyl)-1-[(2S)-2-[5-(1-propylpyrazol-4-yl)-1H-imidazole-2-carbonyl]pyrrolidin-1-yl]propan-1-one?
3-(4-phenylphenyl)-1-[(2S)-2-[5-(1-propylpyrazol-4-yl)-1H-imidazole-2-carbonyl]pyrrolidin-1-yl]propan-1-one has a molecular weight of 481.60 g/mol, XLogP of 5.16, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-phenylphenyl)-1-[(2S)-2-[5-(1-propylpyrazol-4-yl)-1H-imidazole-2-carbonyl]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 52942413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).