3-(3-methoxyphenyl)-1-[(2R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]propan-1-one

C26H29N5O2 — CID 118682187

IUPAC3-(3-methoxyphenyl)-1-[(2R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]propan-1-one
SMILESCOc1cccc(CCC(=O)N2CC(Cn3ncc4cc(-c5cn[nH]c5)ccc43)C[C@H]2C)c1
InChIInChI=1S/C26H29N5O2/c1-18-10-20(16-30(18)26(32)9-6-19-4-3-5-24(11-19)33-2)17-31-25-8-7-21(12-22(25)15-29-31)23-13-27-28-14-23/h3-5,7-8,11-15,18,20H,6,9-10,16-17H2,1-2H3,(H,27,28)/t18-,20?/m1/s1
InChIKeyJROMSTFIMPAIMD-QSVWIEALSA-N
MW443.55 g/mol
LogP4.30
Rot. Bonds7

About 3-(3-methoxyphenyl)-1-[(2R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]propan-1-one

3-(3-methoxyphenyl)-1-[(2R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]propan-1-one (PubChem CID 118682187) has the molecular formula C26H29N5O2 and a molecular weight of 443.55 g/mol. Its IUPAC name is 3-(3-methoxyphenyl)-1-[(2R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3-methoxyphenyl)-1-[(2R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]propan-1-one
PubChem CID118682187
Molecular FormulaC26H29N5O2
Molecular Weight443.55 g/mol
Exact Mass443.23
IUPAC Name3-(3-methoxyphenyl)-1-[(2R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]propan-1-one
SMILESCOc1cccc(CCC(=O)N2CC(Cn3ncc4cc(-c5cn[nH]c5)ccc43)C[C@H]2C)c1
InChIInChI=1S/C26H29N5O2/c1-18-10-20(16-30(18)26(32)9-6-19-4-3-5-24(11-19)33-2)17-31-25-8-7-21(12-22(25)15-29-31)23-13-27-28-14-23/h3-5,7-8,11-15,18,20H,6,9-10,16-17H2,1-2H3,(H,27,28)/t18-,20?/m1/s1
InChIKeyJROMSTFIMPAIMD-QSVWIEALSA-N
XLogP4.30
TPSA76.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxyphenyl)-1-[(2R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-(3-methoxyphenyl)-1-[(2R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]propan-1-one (CID 118682187) is 3-(3-methoxyphenyl)-1-[(2R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(3-methoxyphenyl)-1-[(2R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-(3-methoxyphenyl)-1-[(2R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]propan-1-one is COc1cccc(CCC(=O)N2CC(Cn3ncc4cc(-c5cn[nH]c5)ccc43)C[C@H]2C)c1.
What is the InChIKey of 3-(3-methoxyphenyl)-1-[(2R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]propan-1-one?
The InChIKey is JROMSTFIMPAIMD-QSVWIEALSA-N. The full InChI is InChI=1S/C26H29N5O2/c1-18-10-20(16-30(18)26(32)9-6-19-4-3-5-24(11-19)33-2)17-31-25-8-7-21(12-22(25)15-29-31)23-13-27-28-14-23/h3-5,7-8,11-15,18,20H,6,9-10,16-17H2,1-2H3,(H,27,28)/t18-,20?/m1/s1.
What are the key properties of 3-(3-methoxyphenyl)-1-[(2R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]propan-1-one?
3-(3-methoxyphenyl)-1-[(2R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]propan-1-one has a molecular weight of 443.55 g/mol, XLogP of 4.30, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxyphenyl)-1-[(2R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 118682187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).