5-[4-[[5-[(3S)-3-(methoxymethyl)pyrrolidine-1-carbonyl]-1H-pyrazol-3-yl]amino]quinazolin-2-yl]-1,2-dihydroindazol-3-one

C25H24N8O3 — CID 58936282

IUPAC5-[4-[[5-[(3S)-3-(methoxymethyl)pyrrolidine-1-carbonyl]-1H-pyrazol-3-yl]amino]quinazolin-2-yl]-1,2-dihydroindazol-3-one
SMILESCOC[C@H]1CCN(C(=O)c2cc(Nc3nc(-c4ccc5[nH][nH]c(=O)c5c4)nc4ccccc34)n[nH]2)C1
InChIInChI=1S/C25H24N8O3/c1-36-13-14-8-9-33(12-14)25(35)20-11-21(31-30-20)27-23-16-4-2-3-5-18(16)26-22(28-23)15-6-7-19-17(10-15)24(34)32-29-19/h2-7,10-11,14H,8-9,12-13H2,1H3,(H2,29,32,34)(H2,26,27,28,30,31)/t14-/m0/s1
InChIKeyJLNFJECKAIWXBQ-AWEZNQCLSA-N
MW484.52 g/mol
LogP3.04
Rot. Bonds6

About 5-[4-[[5-[(3S)-3-(methoxymethyl)pyrrolidine-1-carbonyl]-1H-pyrazol-3-yl]amino]quinazolin-2-yl]-1,2-dihydroindazol-3-one

5-[4-[[5-[(3S)-3-(methoxymethyl)pyrrolidine-1-carbonyl]-1H-pyrazol-3-yl]amino]quinazolin-2-yl]-1,2-dihydroindazol-3-one (PubChem CID 58936282) has the molecular formula C25H24N8O3 and a molecular weight of 484.52 g/mol. Its IUPAC name is 5-[4-[[5-[(3S)-3-(methoxymethyl)pyrrolidine-1-carbonyl]-1H-pyrazol-3-yl]amino]quinazolin-2-yl]-1,2-dihydroindazol-3-one.

Molecular Properties

Compound Name5-[4-[[5-[(3S)-3-(methoxymethyl)pyrrolidine-1-carbonyl]-1H-pyrazol-3-yl]amino]quinazolin-2-yl]-1,2-dihydroindazol-3-one
PubChem CID58936282
Molecular FormulaC25H24N8O3
Molecular Weight484.52 g/mol
Exact Mass484.20
IUPAC Name5-[4-[[5-[(3S)-3-(methoxymethyl)pyrrolidine-1-carbonyl]-1H-pyrazol-3-yl]amino]quinazolin-2-yl]-1,2-dihydroindazol-3-one
SMILESCOC[C@H]1CCN(C(=O)c2cc(Nc3nc(-c4ccc5[nH][nH]c(=O)c5c4)nc4ccccc34)n[nH]2)C1
InChIInChI=1S/C25H24N8O3/c1-36-13-14-8-9-33(12-14)25(35)20-11-21(31-30-20)27-23-16-4-2-3-5-18(16)26-22(28-23)15-6-7-19-17(10-15)24(34)32-29-19/h2-7,10-11,14H,8-9,12-13H2,1H3,(H2,29,32,34)(H2,26,27,28,30,31)/t14-/m0/s1
InChIKeyJLNFJECKAIWXBQ-AWEZNQCLSA-N
XLogP3.04
TPSA144.68 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.52
LogP ≤ 53.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[[5-[(3S)-3-(methoxymethyl)pyrrolidine-1-carbonyl]-1H-pyrazol-3-yl]amino]quinazolin-2-yl]-1,2-dihydroindazol-3-one?
The IUPAC name of 5-[4-[[5-[(3S)-3-(methoxymethyl)pyrrolidine-1-carbonyl]-1H-pyrazol-3-yl]amino]quinazolin-2-yl]-1,2-dihydroindazol-3-one (CID 58936282) is 5-[4-[[5-[(3S)-3-(methoxymethyl)pyrrolidine-1-carbonyl]-1H-pyrazol-3-yl]amino]quinazolin-2-yl]-1,2-dihydroindazol-3-one.
What is the SMILES notation for 5-[4-[[5-[(3S)-3-(methoxymethyl)pyrrolidine-1-carbonyl]-1H-pyrazol-3-yl]amino]quinazolin-2-yl]-1,2-dihydroindazol-3-one?
The canonical SMILES for 5-[4-[[5-[(3S)-3-(methoxymethyl)pyrrolidine-1-carbonyl]-1H-pyrazol-3-yl]amino]quinazolin-2-yl]-1,2-dihydroindazol-3-one is COC[C@H]1CCN(C(=O)c2cc(Nc3nc(-c4ccc5[nH][nH]c(=O)c5c4)nc4ccccc34)n[nH]2)C1.
What is the InChIKey of 5-[4-[[5-[(3S)-3-(methoxymethyl)pyrrolidine-1-carbonyl]-1H-pyrazol-3-yl]amino]quinazolin-2-yl]-1,2-dihydroindazol-3-one?
The InChIKey is JLNFJECKAIWXBQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C25H24N8O3/c1-36-13-14-8-9-33(12-14)25(35)20-11-21(31-30-20)27-23-16-4-2-3-5-18(16)26-22(28-23)15-6-7-19-17(10-15)24(34)32-29-19/h2-7,10-11,14H,8-9,12-13H2,1H3,(H2,29,32,34)(H2,26,27,28,30,31)/t14-/m0/s1.
What are the key properties of 5-[4-[[5-[(3S)-3-(methoxymethyl)pyrrolidine-1-carbonyl]-1H-pyrazol-3-yl]amino]quinazolin-2-yl]-1,2-dihydroindazol-3-one?
5-[4-[[5-[(3S)-3-(methoxymethyl)pyrrolidine-1-carbonyl]-1H-pyrazol-3-yl]amino]quinazolin-2-yl]-1,2-dihydroindazol-3-one has a molecular weight of 484.52 g/mol, XLogP of 3.04, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[5-[(3S)-3-(methoxymethyl)pyrrolidine-1-carbonyl]-1H-pyrazol-3-yl]amino]quinazolin-2-yl]-1,2-dihydroindazol-3-one is sourced from PubChem (CID 58936282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).