[5-[2-(aminomethyl)phenyl]thiophen-2-yl]-[3-(2-hydroxyphenyl)-5-pyrazin-2-yl-3,4-dihydropyrazol-2-yl]methanone;tert-butyl N-[[2-[5-[3-(2-hydroxyphenyl)-5-pyrazin-2-yl-3,4-dihydropyrazole-2-carbonyl]thiophen-2-yl]phenyl]methyl]carbamate;5-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]thiophene-2-carboxylic acid;2-(3-pyrazin-2-yl-4,5-dihydro-1H-pyrazol-5-yl)phenol;hydrochloride

C85H82ClN15O11S3 — CID 157301546

About [5-[2-(aminomethyl)phenyl]thiophen-2-yl]-[3-(2-hydroxyphenyl)-5-pyrazin-2-yl-3,4-dihydropyrazol-2-yl]methanone;tert-butyl N-[[2-[5-[3-(2-hydroxyphenyl)-5-pyrazin-2-yl-3,4-dihydropyrazole-2-carbonyl]thiophen-2-yl]phenyl]methyl]carbamate;5-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]thiophene-2-carboxylic acid;2-(3-pyrazin-2-yl-4,5-dihydro-1H-pyrazol-5-yl)phenol;hydrochloride

[5-[2-(aminomethyl)phenyl]thiophen-2-yl]-[3-(2-hydroxyphenyl)-5-pyrazin-2-yl-3,4-dihydropyrazol-2-yl]methanone;tert-butyl N-[[2-[5-[3-(2-hydroxyphenyl)-5-pyrazin-2-yl-3,4-dihydropyrazole-2-carbonyl]thiophen-2-yl]phenyl]methyl]carbamate;5-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]thiophene-2-carboxylic acid;2-(3-pyrazin-2-yl-4,5-dihydro-1H-pyrazol-5-yl)phenol;hydrochloride (PubChem CID 157301546) has the molecular formula C85H82ClN15O11S3 and a molecular weight of 1621.34 g/mol. Its IUPAC name is [5-[2-(aminomethyl)phenyl]thiophen-2-yl]-[3-(2-hydroxyphenyl)-5-pyrazin-2-yl-3,4-dihydropyrazol-2-yl]methanone;tert-butyl N-[[2-[5-[3-(2-hydroxyphenyl)-5-pyrazin-2-yl-3,4-dihydropyrazole-2-carbonyl]thiophen-2-yl]phenyl]methyl]carbamate;5-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]thiophene-2-carboxylic acid;2-(3-pyrazin-2-yl-4,5-dihydro-1H-pyrazol-5-yl)phenol;hydrochloride.

Molecular Properties

• Compound Name: [5-[2-(aminomethyl)phenyl]thiophen-2-yl]-[3-(2-hydroxyphenyl)-5-pyrazin-2-yl-3,4-dihydropyrazol-2-yl]methanone;tert-butyl N-[[2-[5-[3-(2-hydroxyphenyl)-5-pyrazin-2-yl-3,4-dihydropyrazole-2-carbonyl]thiophen-2-yl]phenyl]methyl]carbamate;5-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]thiophene-2-carboxylic acid;2-(3-pyrazin-2-yl-4,5-dihydro-1H-pyrazol-5-yl)phenol;hydrochloride
• PubChem CID: 157301546
• Molecular Formula: C85H82ClN15O11S3
• Molecular Weight: 1621.34 g/mol
• Exact Mass: 1619.52
• IUPAC Name: [5-[2-(aminomethyl)phenyl]thiophen-2-yl]-[3-(2-hydroxyphenyl)-5-pyrazin-2-yl-3,4-dihydropyrazol-2-yl]methanone;tert-butyl N-[[2-[5-[3-(2-hydroxyphenyl)-5-pyrazin-2-yl-3,4-dihydropyrazole-2-carbonyl]thiophen-2-yl]phenyl]methyl]carbamate;5-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]thiophene-2-carboxylic acid;2-(3-pyrazin-2-yl-4,5-dihydro-1H-pyrazol-5-yl)phenol;hydrochloride
• SMILES: CC(C)(C)OC(=O)NCc1ccccc1-c1ccc(C(=O)N2N=C(c3cnccn3)CC2c2ccccc2O)s1.CC(C)(C)OC(=O)NCc1ccccc1-c1ccc(C(=O)O)s1.Cl.NCc1ccccc1-c1ccc(C(=O)N2N=C(c3cnccn3)CC2c2ccccc2O)s1.Oc1ccccc1C1CC(c2cnccn2)=NN1
• InChI: InChI=1S/C30H29N5O4S.C25H21N5O2S.C17H19NO4S.C13H12N4O.ClH/c1-30(2,3)39-29(38)33-17-19-8-4-5-9-20(19)26-12-13-27(40-26)28(37)35-24(21-10-6-7-11-25(21)36)16-22(34-35)23-18-31-14-15-32-23;26-14-16-5-1-2-6-17(16)23-9-10-24(33-23)25(32)30-21(18-7-3-4-8-22(18)31)13-19(29-30)20-15-27-11-12-28-20;1-17(2,3)22-16(21)18-10-11-6-4-5-7-12(11)13-8-9-14(23-13)15(19)20;18-13-4-2-1-3-9(13)10-7-11(17-16-10)12-8-14-5-6-15-12;/h4-15,18,24,36H,16-17H2,1-3H3,(H,33,38);1-12,15,21,31H,13-14,26H2;4-9H,10H2,1-3H3,(H,18,21)(H,19,20);1-6,8,10,16,18H,7H2;1H
• InChIKey: JGEMGNKYXOCMLI-UHFFFAOYSA-N
• XLogP: 16.47
• TPSA: 367.74 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 24
• Rotatable Bonds: 17
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1621.34
LogP ≤ 5	16.47
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[2-(aminomethyl)phenyl]thiophen-2-yl]-[3-(2-hydroxyphenyl)-5-pyrazin-2-yl-3,4-dihydropyrazol-2-yl]methanone;tert-butyl N-[[2-[5-[3-(2-hydroxyphenyl)-5-pyrazin-2-yl-3,4-dihydropyrazole-2-carbonyl]thiophen-2-yl]phenyl]methyl]carbamate;5-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]thiophene-2-carboxylic acid;2-(3-pyrazin-2-yl-4,5-dihydro-1H-pyrazol-5-yl)phenol;hydrochloride?

The IUPAC name of [5-[2-(aminomethyl)phenyl]thiophen-2-yl]-[3-(2-hydroxyphenyl)-5-pyrazin-2-yl-3,4-dihydropyrazol-2-yl]methanone;tert-butyl N-[[2-[5-[3-(2-hydroxyphenyl)-5-pyrazin-2-yl-3,4-dihydropyrazole-2-carbonyl]thiophen-2-yl]phenyl]methyl]carbamate;5-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]thiophene-2-carboxylic acid;2-(3-pyrazin-2-yl-4,5-dihydro-1H-pyrazol-5-yl)phenol;hydrochloride (CID 157301546) is [5-[2-(aminomethyl)phenyl]thiophen-2-yl]-[3-(2-hydroxyphenyl)-5-pyrazin-2-yl-3,4-dihydropyrazol-2-yl]methanone;tert-butyl N-[[2-[5-[3-(2-hydroxyphenyl)-5-pyrazin-2-yl-3,4-dihydropyrazole-2-carbonyl]thiophen-2-yl]phenyl]methyl]carbamate;5-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]thiophene-2-carboxylic acid;2-(3-pyrazin-2-yl-4,5-dihydro-1H-pyrazol-5-yl)phenol;hydrochloride.

What is the SMILES notation for [5-[2-(aminomethyl)phenyl]thiophen-2-yl]-[3-(2-hydroxyphenyl)-5-pyrazin-2-yl-3,4-dihydropyrazol-2-yl]methanone;tert-butyl N-[[2-[5-[3-(2-hydroxyphenyl)-5-pyrazin-2-yl-3,4-dihydropyrazole-2-carbonyl]thiophen-2-yl]phenyl]methyl]carbamate;5-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]thiophene-2-carboxylic acid;2-(3-pyrazin-2-yl-4,5-dihydro-1H-pyrazol-5-yl)phenol;hydrochloride?

The canonical SMILES for [5-[2-(aminomethyl)phenyl]thiophen-2-yl]-[3-(2-hydroxyphenyl)-5-pyrazin-2-yl-3,4-dihydropyrazol-2-yl]methanone;tert-butyl N-[[2-[5-[3-(2-hydroxyphenyl)-5-pyrazin-2-yl-3,4-dihydropyrazole-2-carbonyl]thiophen-2-yl]phenyl]methyl]carbamate;5-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]thiophene-2-carboxylic acid;2-(3-pyrazin-2-yl-4,5-dihydro-1H-pyrazol-5-yl)phenol;hydrochloride is CC(C)(C)OC(=O)NCc1ccccc1-c1ccc(C(=O)N2N=C(c3cnccn3)CC2c2ccccc2O)s1.CC(C)(C)OC(=O)NCc1ccccc1-c1ccc(C(=O)O)s1.Cl.NCc1ccccc1-c1ccc(C(=O)N2N=C(c3cnccn3)CC2c2ccccc2O)s1.Oc1ccccc1C1CC(c2cnccn2)=NN1.

What is the InChIKey of [5-[2-(aminomethyl)phenyl]thiophen-2-yl]-[3-(2-hydroxyphenyl)-5-pyrazin-2-yl-3,4-dihydropyrazol-2-yl]methanone;tert-butyl N-[[2-[5-[3-(2-hydroxyphenyl)-5-pyrazin-2-yl-3,4-dihydropyrazole-2-carbonyl]thiophen-2-yl]phenyl]methyl]carbamate;5-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]thiophene-2-carboxylic acid;2-(3-pyrazin-2-yl-4,5-dihydro-1H-pyrazol-5-yl)phenol;hydrochloride?

The InChIKey is JGEMGNKYXOCMLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5O4S.C25H21N5O2S.C17H19NO4S.C13H12N4O.ClH/c1-30(2,3)39-29(38)33-17-19-8-4-5-9-20(19)26-12-13-27(40-26)28(37)35-24(21-10-6-7-11-25(21)36)16-22(34-35)23-18-31-14-15-32-23;26-14-16-5-1-2-6-17(16)23-9-10-24(33-23)25(32)30-21(18-7-3-4-8-22(18)31)13-19(29-30)20-15-27-11-12-28-20;1-17(2,3)22-16(21)18-10-11-6-4-5-7-12(11)13-8-9-14(23-13)15(19)20;18-13-4-2-1-3-9(13)10-7-11(17-16-10)12-8-14-5-6-15-12;/h4-15,18,24,36H,16-17H2,1-3H3,(H,33,38);1-12,15,21,31H,13-14,26H2;4-9H,10H2,1-3H3,(H,18,21)(H,19,20);1-6,8,10,16,18H,7H2;1H.

What are the key properties of [5-[2-(aminomethyl)phenyl]thiophen-2-yl]-[3-(2-hydroxyphenyl)-5-pyrazin-2-yl-3,4-dihydropyrazol-2-yl]methanone;tert-butyl N-[[2-[5-[3-(2-hydroxyphenyl)-5-pyrazin-2-yl-3,4-dihydropyrazole-2-carbonyl]thiophen-2-yl]phenyl]methyl]carbamate;5-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]thiophene-2-carboxylic acid;2-(3-pyrazin-2-yl-4,5-dihydro-1H-pyrazol-5-yl)phenol;hydrochloride?

[5-[2-(aminomethyl)phenyl]thiophen-2-yl]-[3-(2-hydroxyphenyl)-5-pyrazin-2-yl-3,4-dihydropyrazol-2-yl]methanone;tert-butyl N-[[2-[5-[3-(2-hydroxyphenyl)-5-pyrazin-2-yl-3,4-dihydropyrazole-2-carbonyl]thiophen-2-yl]phenyl]methyl]carbamate;5-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]thiophene-2-carboxylic acid;2-(3-pyrazin-2-yl-4,5-dihydro-1H-pyrazol-5-yl)phenol;hydrochloride has a molecular weight of 1621.34 g/mol, XLogP of 16.47, 17 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[2-(aminomethyl)phenyl]thiophen-2-yl]-[3-(2-hydroxyphenyl)-5-pyrazin-2-yl-3,4-dihydropyrazol-2-yl]methanone;tert-butyl N-[[2-[5-[3-(2-hydroxyphenyl)-5-pyrazin-2-yl-3,4-dihydropyrazole-2-carbonyl]thiophen-2-yl]phenyl]methyl]carbamate;5-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]thiophene-2-carboxylic acid;2-(3-pyrazin-2-yl-4,5-dihydro-1H-pyrazol-5-yl)phenol;hydrochloride is sourced from PubChem (CID 157301546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).