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

C27H27N5O2 — CID 52944818

IUPAC1-[(2S)-2-[5-(1-methylpyrazol-4-yl)-1H-imidazole-2-carbonyl]pyrrolidin-1-yl]-3-(4-phenylphenyl)propan-1-one
SMILESCn1cc(-c2cnc(C(=O)[C@@H]3CCCN3C(=O)CCc3ccc(-c4ccccc4)cc3)[nH]2)cn1
InChIInChI=1S/C27H27N5O2/c1-31-18-22(16-29-31)23-17-28-27(30-23)26(34)24-8-5-15-32(24)25(33)14-11-19-9-12-21(13-10-19)20-6-3-2-4-7-20/h2-4,6-7,9-10,12-13,16-18,24H,5,8,11,14-15H2,1H3,(H,28,30)/t24-/m0/s1
InChIKeyFXGBGVJAZLIVMA-DEOSSOPVSA-N
MW453.55 g/mol
LogP4.28
Rot. Bonds7

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

1-[(2S)-2-[5-(1-methylpyrazol-4-yl)-1H-imidazole-2-carbonyl]pyrrolidin-1-yl]-3-(4-phenylphenyl)propan-1-one (PubChem CID 52944818) has the molecular formula C27H27N5O2 and a molecular weight of 453.55 g/mol. Its IUPAC name is 1-[(2S)-2-[5-(1-methylpyrazol-4-yl)-1H-imidazole-2-carbonyl]pyrrolidin-1-yl]-3-(4-phenylphenyl)propan-1-one.

Molecular Properties

Compound Name1-[(2S)-2-[5-(1-methylpyrazol-4-yl)-1H-imidazole-2-carbonyl]pyrrolidin-1-yl]-3-(4-phenylphenyl)propan-1-one
PubChem CID52944818
Molecular FormulaC27H27N5O2
Molecular Weight453.55 g/mol
Exact Mass453.22
IUPAC Name1-[(2S)-2-[5-(1-methylpyrazol-4-yl)-1H-imidazole-2-carbonyl]pyrrolidin-1-yl]-3-(4-phenylphenyl)propan-1-one
SMILESCn1cc(-c2cnc(C(=O)[C@@H]3CCCN3C(=O)CCc3ccc(-c4ccccc4)cc3)[nH]2)cn1
InChIInChI=1S/C27H27N5O2/c1-31-18-22(16-29-31)23-17-28-27(30-23)26(34)24-8-5-15-32(24)25(33)14-11-19-9-12-21(13-10-19)20-6-3-2-4-7-20/h2-4,6-7,9-10,12-13,16-18,24H,5,8,11,14-15H2,1H3,(H,28,30)/t24-/m0/s1
InChIKeyFXGBGVJAZLIVMA-DEOSSOPVSA-N
XLogP4.28
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.55
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[5-(1-methylpyrazol-4-yl)-1H-imidazole-2-carbonyl]pyrrolidin-1-yl]-3-(4-phenylphenyl)propan-1-one?
The IUPAC name of 1-[(2S)-2-[5-(1-methylpyrazol-4-yl)-1H-imidazole-2-carbonyl]pyrrolidin-1-yl]-3-(4-phenylphenyl)propan-1-one (CID 52944818) is 1-[(2S)-2-[5-(1-methylpyrazol-4-yl)-1H-imidazole-2-carbonyl]pyrrolidin-1-yl]-3-(4-phenylphenyl)propan-1-one.
What is the SMILES notation for 1-[(2S)-2-[5-(1-methylpyrazol-4-yl)-1H-imidazole-2-carbonyl]pyrrolidin-1-yl]-3-(4-phenylphenyl)propan-1-one?
The canonical SMILES for 1-[(2S)-2-[5-(1-methylpyrazol-4-yl)-1H-imidazole-2-carbonyl]pyrrolidin-1-yl]-3-(4-phenylphenyl)propan-1-one is Cn1cc(-c2cnc(C(=O)[C@@H]3CCCN3C(=O)CCc3ccc(-c4ccccc4)cc3)[nH]2)cn1.
What is the InChIKey of 1-[(2S)-2-[5-(1-methylpyrazol-4-yl)-1H-imidazole-2-carbonyl]pyrrolidin-1-yl]-3-(4-phenylphenyl)propan-1-one?
The InChIKey is FXGBGVJAZLIVMA-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H27N5O2/c1-31-18-22(16-29-31)23-17-28-27(30-23)26(34)24-8-5-15-32(24)25(33)14-11-19-9-12-21(13-10-19)20-6-3-2-4-7-20/h2-4,6-7,9-10,12-13,16-18,24H,5,8,11,14-15H2,1H3,(H,28,30)/t24-/m0/s1.
What are the key properties of 1-[(2S)-2-[5-(1-methylpyrazol-4-yl)-1H-imidazole-2-carbonyl]pyrrolidin-1-yl]-3-(4-phenylphenyl)propan-1-one?
1-[(2S)-2-[5-(1-methylpyrazol-4-yl)-1H-imidazole-2-carbonyl]pyrrolidin-1-yl]-3-(4-phenylphenyl)propan-1-one has a molecular weight of 453.55 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[5-(1-methylpyrazol-4-yl)-1H-imidazole-2-carbonyl]pyrrolidin-1-yl]-3-(4-phenylphenyl)propan-1-one is sourced from PubChem (CID 52944818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).