[5-[(3,5-dimethylpyrazol-1-yl)methyl]-1H-pyrazol-3-yl]-[(3R)-3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]methanone

C21H25N5O2 — CID 95202402

IUPAC[5-[(3,5-dimethylpyrazol-1-yl)methyl]-1H-pyrazol-3-yl]-[(3R)-3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]methanone
SMILESCc1cc(C)n(Cc2cc(C(=O)N3CC[C@@](O)(c4ccccc4C)C3)n[nH]2)n1
InChIInChI=1S/C21H25N5O2/c1-14-6-4-5-7-18(14)21(28)8-9-25(13-21)20(27)19-11-17(22-23-19)12-26-16(3)10-15(2)24-26/h4-7,10-11,28H,8-9,12-13H2,1-3H3,(H,22,23)/t21-/m0/s1
InChIKeySCGDNXDEOOQZQO-NRFANRHFSA-N
MW379.46 g/mol
LogP2.31
Rot. Bonds4

About [5-[(3,5-dimethylpyrazol-1-yl)methyl]-1H-pyrazol-3-yl]-[(3R)-3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]methanone

[5-[(3,5-dimethylpyrazol-1-yl)methyl]-1H-pyrazol-3-yl]-[(3R)-3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]methanone (PubChem CID 95202402) has the molecular formula C21H25N5O2 and a molecular weight of 379.46 g/mol. Its IUPAC name is [5-[(3,5-dimethylpyrazol-1-yl)methyl]-1H-pyrazol-3-yl]-[(3R)-3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[5-[(3,5-dimethylpyrazol-1-yl)methyl]-1H-pyrazol-3-yl]-[(3R)-3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]methanone
PubChem CID95202402
Molecular FormulaC21H25N5O2
Molecular Weight379.46 g/mol
Exact Mass379.20
IUPAC Name[5-[(3,5-dimethylpyrazol-1-yl)methyl]-1H-pyrazol-3-yl]-[(3R)-3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]methanone
SMILESCc1cc(C)n(Cc2cc(C(=O)N3CC[C@@](O)(c4ccccc4C)C3)n[nH]2)n1
InChIInChI=1S/C21H25N5O2/c1-14-6-4-5-7-18(14)21(28)8-9-25(13-21)20(27)19-11-17(22-23-19)12-26-16(3)10-15(2)24-26/h4-7,10-11,28H,8-9,12-13H2,1-3H3,(H,22,23)/t21-/m0/s1
InChIKeySCGDNXDEOOQZQO-NRFANRHFSA-N
XLogP2.31
TPSA87.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-[(3,5-dimethylpyrazol-1-yl)methyl]-1H-pyrazol-3-yl]-[(3R)-3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [5-[(3,5-dimethylpyrazol-1-yl)methyl]-1H-pyrazol-3-yl]-[(3R)-3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]methanone (CID 95202402) is [5-[(3,5-dimethylpyrazol-1-yl)methyl]-1H-pyrazol-3-yl]-[(3R)-3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [5-[(3,5-dimethylpyrazol-1-yl)methyl]-1H-pyrazol-3-yl]-[(3R)-3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [5-[(3,5-dimethylpyrazol-1-yl)methyl]-1H-pyrazol-3-yl]-[(3R)-3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]methanone is Cc1cc(C)n(Cc2cc(C(=O)N3CC[C@@](O)(c4ccccc4C)C3)n[nH]2)n1.
What is the InChIKey of [5-[(3,5-dimethylpyrazol-1-yl)methyl]-1H-pyrazol-3-yl]-[(3R)-3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]methanone?
The InChIKey is SCGDNXDEOOQZQO-NRFANRHFSA-N. The full InChI is InChI=1S/C21H25N5O2/c1-14-6-4-5-7-18(14)21(28)8-9-25(13-21)20(27)19-11-17(22-23-19)12-26-16(3)10-15(2)24-26/h4-7,10-11,28H,8-9,12-13H2,1-3H3,(H,22,23)/t21-/m0/s1.
What are the key properties of [5-[(3,5-dimethylpyrazol-1-yl)methyl]-1H-pyrazol-3-yl]-[(3R)-3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]methanone?
[5-[(3,5-dimethylpyrazol-1-yl)methyl]-1H-pyrazol-3-yl]-[(3R)-3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]methanone has a molecular weight of 379.46 g/mol, XLogP of 2.31, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(3,5-dimethylpyrazol-1-yl)methyl]-1H-pyrazol-3-yl]-[(3R)-3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 95202402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).