(2S,4S)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[2-(2-hydroxyethoxy)ethoxy]-N-[2-(1H-imidazol-5-yl)ethyl]-3,4-dihydro-2H-pyran-6-carboxamide

C26H33N5O6 — CID 6672120

IUPAC(2S,4S)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[2-(2-hydroxyethoxy)ethoxy]-N-[2-(1H-imidazol-5-yl)ethyl]-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCc1c([C@@H]2C=C(C(=O)NCCc3cnc[nH]3)O[C@H](OCCOCCO)C2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C26H33N5O6/c1-18-24(26(34)31(30(18)2)21-6-4-3-5-7-21)19-14-22(25(33)28-9-8-20-16-27-17-29-20)37-23(15-19)36-13-12-35-11-10-32/h3-7,14,16-17,19,23,32H,8-13,15H2,1-2H3,(H,27,29)(H,28,33)/t19-,23+/m1/s1
InChIKeyDBRWSUVCSIOQRV-XXBNENTESA-N
MW511.58 g/mol
LogP1.31
Rot. Bonds12

About (2S,4S)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[2-(2-hydroxyethoxy)ethoxy]-N-[2-(1H-imidazol-5-yl)ethyl]-3,4-dihydro-2H-pyran-6-carboxamide

(2S,4S)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[2-(2-hydroxyethoxy)ethoxy]-N-[2-(1H-imidazol-5-yl)ethyl]-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 6672120) has the molecular formula C26H33N5O6 and a molecular weight of 511.58 g/mol. Its IUPAC name is (2S,4S)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[2-(2-hydroxyethoxy)ethoxy]-N-[2-(1H-imidazol-5-yl)ethyl]-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound Name(2S,4S)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[2-(2-hydroxyethoxy)ethoxy]-N-[2-(1H-imidazol-5-yl)ethyl]-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID6672120
Molecular FormulaC26H33N5O6
Molecular Weight511.58 g/mol
Exact Mass511.24
IUPAC Name(2S,4S)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[2-(2-hydroxyethoxy)ethoxy]-N-[2-(1H-imidazol-5-yl)ethyl]-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCc1c([C@@H]2C=C(C(=O)NCCc3cnc[nH]3)O[C@H](OCCOCCO)C2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C26H33N5O6/c1-18-24(26(34)31(30(18)2)21-6-4-3-5-7-21)19-14-22(25(33)28-9-8-20-16-27-17-29-20)37-23(15-19)36-13-12-35-11-10-32/h3-7,14,16-17,19,23,32H,8-13,15H2,1-2H3,(H,27,29)(H,28,33)/t19-,23+/m1/s1
InChIKeyDBRWSUVCSIOQRV-XXBNENTESA-N
XLogP1.31
TPSA132.63 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.58
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[2-(2-hydroxyethoxy)ethoxy]-N-[2-(1H-imidazol-5-yl)ethyl]-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of (2S,4S)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[2-(2-hydroxyethoxy)ethoxy]-N-[2-(1H-imidazol-5-yl)ethyl]-3,4-dihydro-2H-pyran-6-carboxamide (CID 6672120) is (2S,4S)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[2-(2-hydroxyethoxy)ethoxy]-N-[2-(1H-imidazol-5-yl)ethyl]-3,4-dihydro-2H-pyran-6-carboxamide.
What is the SMILES notation for (2S,4S)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[2-(2-hydroxyethoxy)ethoxy]-N-[2-(1H-imidazol-5-yl)ethyl]-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for (2S,4S)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[2-(2-hydroxyethoxy)ethoxy]-N-[2-(1H-imidazol-5-yl)ethyl]-3,4-dihydro-2H-pyran-6-carboxamide is Cc1c([C@@H]2C=C(C(=O)NCCc3cnc[nH]3)O[C@H](OCCOCCO)C2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of (2S,4S)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[2-(2-hydroxyethoxy)ethoxy]-N-[2-(1H-imidazol-5-yl)ethyl]-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is DBRWSUVCSIOQRV-XXBNENTESA-N. The full InChI is InChI=1S/C26H33N5O6/c1-18-24(26(34)31(30(18)2)21-6-4-3-5-7-21)19-14-22(25(33)28-9-8-20-16-27-17-29-20)37-23(15-19)36-13-12-35-11-10-32/h3-7,14,16-17,19,23,32H,8-13,15H2,1-2H3,(H,27,29)(H,28,33)/t19-,23+/m1/s1.
What are the key properties of (2S,4S)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[2-(2-hydroxyethoxy)ethoxy]-N-[2-(1H-imidazol-5-yl)ethyl]-3,4-dihydro-2H-pyran-6-carboxamide?
(2S,4S)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[2-(2-hydroxyethoxy)ethoxy]-N-[2-(1H-imidazol-5-yl)ethyl]-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 511.58 g/mol, XLogP of 1.31, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[2-(2-hydroxyethoxy)ethoxy]-N-[2-(1H-imidazol-5-yl)ethyl]-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 6672120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).