(3S)-3-[(5-methyl-1H-pyrazol-3-yl)amino]-3H-2-benzofuran-1-one

C12H11N3O2 — CID 40612411

IUPAC(3S)-3-[(5-methyl-1H-pyrazol-3-yl)amino]-3H-2-benzofuran-1-one
SMILESCc1cc(N[C@H]2OC(=O)c3ccccc32)n[nH]1
InChIInChI=1S/C12H11N3O2/c1-7-6-10(15-14-7)13-11-8-4-2-3-5-9(8)12(16)17-11/h2-6,11H,1H3,(H2,13,14,15)/t11-/m0/s1
InChIKeyWFMPORCEPVZMOZ-NSHDSACASA-N
MW229.24 g/mol
LogP2.00
Rot. Bonds2

About (3S)-3-[(5-methyl-1H-pyrazol-3-yl)amino]-3H-2-benzofuran-1-one

(3S)-3-[(5-methyl-1H-pyrazol-3-yl)amino]-3H-2-benzofuran-1-one (PubChem CID 40612411) has the molecular formula C12H11N3O2 and a molecular weight of 229.24 g/mol. Its IUPAC name is (3S)-3-[(5-methyl-1H-pyrazol-3-yl)amino]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name(3S)-3-[(5-methyl-1H-pyrazol-3-yl)amino]-3H-2-benzofuran-1-one
PubChem CID40612411
Molecular FormulaC12H11N3O2
Molecular Weight229.24 g/mol
Exact Mass229.09
IUPAC Name(3S)-3-[(5-methyl-1H-pyrazol-3-yl)amino]-3H-2-benzofuran-1-one
SMILESCc1cc(N[C@H]2OC(=O)c3ccccc32)n[nH]1
InChIInChI=1S/C12H11N3O2/c1-7-6-10(15-14-7)13-11-8-4-2-3-5-9(8)12(16)17-11/h2-6,11H,1H3,(H2,13,14,15)/t11-/m0/s1
InChIKeyWFMPORCEPVZMOZ-NSHDSACASA-N
XLogP2.00
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Launch Full Analysis

Related Compounds

(3S)-3-[(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)amino]-3H-2-benzofuran-1-one
CID 51852795
3-(2,5-dimethylanilino)-3H-2-benzofuran-1-one
CID 3302356
(3S)-3-(3,4-dichloroanilino)-3H-2-benzofuran-1-one
CID 6929260
3-(4-propan-2-ylanilino)-3H-2-benzofuran-1-one
CID 3152810
3-(4-ethylanilino)-3H-2-benzofuran-1-one
CID 3152809
3-[(4,6-dimethoxypyrimidin-2-yl)amino]-3H-2-benzofuran-1-one
CID 664929
(3S)-3-(5-chloro-2-methylanilino)-3H-2-benzofuran-1-one
CID 706028
3-(4-hydroxy-2-methylanilino)-3H-2-benzofuran-1-one
CID 43826879
(3S)-3-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]amino]-3H-2-benzofuran-1-one
CID 710090
(3S)-3-(2-bromoanilino)-3H-2-benzofuran-1-one
CID 705980
methyl 4-[(3-oxo-1H-2-benzofuran-1-yl)amino]benzoate
CID 19245080
(3S)-3-(4-nitroanilino)-3H-2-benzofuran-1-one
CID 7460415

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(5-methyl-1H-pyrazol-3-yl)amino]-3H-2-benzofuran-1-one?
The IUPAC name of (3S)-3-[(5-methyl-1H-pyrazol-3-yl)amino]-3H-2-benzofuran-1-one (CID 40612411) is (3S)-3-[(5-methyl-1H-pyrazol-3-yl)amino]-3H-2-benzofuran-1-one.
What is the SMILES notation for (3S)-3-[(5-methyl-1H-pyrazol-3-yl)amino]-3H-2-benzofuran-1-one?
The canonical SMILES for (3S)-3-[(5-methyl-1H-pyrazol-3-yl)amino]-3H-2-benzofuran-1-one is Cc1cc(N[C@H]2OC(=O)c3ccccc32)n[nH]1.
What is the InChIKey of (3S)-3-[(5-methyl-1H-pyrazol-3-yl)amino]-3H-2-benzofuran-1-one?
The InChIKey is WFMPORCEPVZMOZ-NSHDSACASA-N. The full InChI is InChI=1S/C12H11N3O2/c1-7-6-10(15-14-7)13-11-8-4-2-3-5-9(8)12(16)17-11/h2-6,11H,1H3,(H2,13,14,15)/t11-/m0/s1.
What are the key properties of (3S)-3-[(5-methyl-1H-pyrazol-3-yl)amino]-3H-2-benzofuran-1-one?
(3S)-3-[(5-methyl-1H-pyrazol-3-yl)amino]-3H-2-benzofuran-1-one has a molecular weight of 229.24 g/mol, XLogP of 2.00, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(5-methyl-1H-pyrazol-3-yl)amino]-3H-2-benzofuran-1-one is sourced from PubChem (CID 40612411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).