(2R,3R,6S)-2,3-dihydroxy-1-[(2R)-2-(1-phenylpyrazol-3-yl)pyrrolidin-1-yl]-6-(4-pyrazol-1-ylphenyl)heptane-1,4-dione

C29H31N5O4 — CID 123567392

IUPAC(2R,3R,6S)-2,3-dihydroxy-1-[(2R)-2-(1-phenylpyrazol-3-yl)pyrrolidin-1-yl]-6-(4-pyrazol-1-ylphenyl)heptane-1,4-dione
SMILESC[C@@H](CC(=O)[C@H](O)[C@@H](O)C(=O)N1CCC[C@@H]1c1ccn(-c2ccccc2)n1)c1ccc(-n2cccn2)cc1
InChIInChI=1S/C29H31N5O4/c1-20(21-10-12-23(13-11-21)33-17-6-15-30-33)19-26(35)27(36)28(37)29(38)32-16-5-9-25(32)24-14-18-34(31-24)22-7-3-2-4-8-22/h2-4,6-8,10-15,17-18,20,25,27-28,36-37H,5,9,16,19H2,1H3/t20-,25+,27-,28+/m0/s1
InChIKeyNXEZECRHGLFPBP-OLVGDHEJSA-N
MW513.60 g/mol
LogP3.21
Rot. Bonds9

About (2R,3R,6S)-2,3-dihydroxy-1-[(2R)-2-(1-phenylpyrazol-3-yl)pyrrolidin-1-yl]-6-(4-pyrazol-1-ylphenyl)heptane-1,4-dione

(2R,3R,6S)-2,3-dihydroxy-1-[(2R)-2-(1-phenylpyrazol-3-yl)pyrrolidin-1-yl]-6-(4-pyrazol-1-ylphenyl)heptane-1,4-dione (PubChem CID 123567392) has the molecular formula C29H31N5O4 and a molecular weight of 513.60 g/mol. Its IUPAC name is (2R,3R,6S)-2,3-dihydroxy-1-[(2R)-2-(1-phenylpyrazol-3-yl)pyrrolidin-1-yl]-6-(4-pyrazol-1-ylphenyl)heptane-1,4-dione.

Molecular Properties

Compound Name(2R,3R,6S)-2,3-dihydroxy-1-[(2R)-2-(1-phenylpyrazol-3-yl)pyrrolidin-1-yl]-6-(4-pyrazol-1-ylphenyl)heptane-1,4-dione
PubChem CID123567392
Molecular FormulaC29H31N5O4
Molecular Weight513.60 g/mol
Exact Mass513.24
IUPAC Name(2R,3R,6S)-2,3-dihydroxy-1-[(2R)-2-(1-phenylpyrazol-3-yl)pyrrolidin-1-yl]-6-(4-pyrazol-1-ylphenyl)heptane-1,4-dione
SMILESC[C@@H](CC(=O)[C@H](O)[C@@H](O)C(=O)N1CCC[C@@H]1c1ccn(-c2ccccc2)n1)c1ccc(-n2cccn2)cc1
InChIInChI=1S/C29H31N5O4/c1-20(21-10-12-23(13-11-21)33-17-6-15-30-33)19-26(35)27(36)28(37)29(38)32-16-5-9-25(32)24-14-18-34(31-24)22-7-3-2-4-8-22/h2-4,6-8,10-15,17-18,20,25,27-28,36-37H,5,9,16,19H2,1H3/t20-,25+,27-,28+/m0/s1
InChIKeyNXEZECRHGLFPBP-OLVGDHEJSA-N
XLogP3.21
TPSA113.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.60
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,6S)-2,3-dihydroxy-1-[(2R)-2-(1-phenylpyrazol-3-yl)pyrrolidin-1-yl]-6-(4-pyrazol-1-ylphenyl)heptane-1,4-dione?
The IUPAC name of (2R,3R,6S)-2,3-dihydroxy-1-[(2R)-2-(1-phenylpyrazol-3-yl)pyrrolidin-1-yl]-6-(4-pyrazol-1-ylphenyl)heptane-1,4-dione (CID 123567392) is (2R,3R,6S)-2,3-dihydroxy-1-[(2R)-2-(1-phenylpyrazol-3-yl)pyrrolidin-1-yl]-6-(4-pyrazol-1-ylphenyl)heptane-1,4-dione.
What is the SMILES notation for (2R,3R,6S)-2,3-dihydroxy-1-[(2R)-2-(1-phenylpyrazol-3-yl)pyrrolidin-1-yl]-6-(4-pyrazol-1-ylphenyl)heptane-1,4-dione?
The canonical SMILES for (2R,3R,6S)-2,3-dihydroxy-1-[(2R)-2-(1-phenylpyrazol-3-yl)pyrrolidin-1-yl]-6-(4-pyrazol-1-ylphenyl)heptane-1,4-dione is C[C@@H](CC(=O)[C@H](O)[C@@H](O)C(=O)N1CCC[C@@H]1c1ccn(-c2ccccc2)n1)c1ccc(-n2cccn2)cc1.
What is the InChIKey of (2R,3R,6S)-2,3-dihydroxy-1-[(2R)-2-(1-phenylpyrazol-3-yl)pyrrolidin-1-yl]-6-(4-pyrazol-1-ylphenyl)heptane-1,4-dione?
The InChIKey is NXEZECRHGLFPBP-OLVGDHEJSA-N. The full InChI is InChI=1S/C29H31N5O4/c1-20(21-10-12-23(13-11-21)33-17-6-15-30-33)19-26(35)27(36)28(37)29(38)32-16-5-9-25(32)24-14-18-34(31-24)22-7-3-2-4-8-22/h2-4,6-8,10-15,17-18,20,25,27-28,36-37H,5,9,16,19H2,1H3/t20-,25+,27-,28+/m0/s1.
What are the key properties of (2R,3R,6S)-2,3-dihydroxy-1-[(2R)-2-(1-phenylpyrazol-3-yl)pyrrolidin-1-yl]-6-(4-pyrazol-1-ylphenyl)heptane-1,4-dione?
(2R,3R,6S)-2,3-dihydroxy-1-[(2R)-2-(1-phenylpyrazol-3-yl)pyrrolidin-1-yl]-6-(4-pyrazol-1-ylphenyl)heptane-1,4-dione has a molecular weight of 513.60 g/mol, XLogP of 3.21, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,6S)-2,3-dihydroxy-1-[(2R)-2-(1-phenylpyrazol-3-yl)pyrrolidin-1-yl]-6-(4-pyrazol-1-ylphenyl)heptane-1,4-dione is sourced from PubChem (CID 123567392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).