[5-[3-(aminomethyl)phenyl]thiophen-2-yl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone

C26H22N4O2S — CID 24829351

IUPAC[5-[3-(aminomethyl)phenyl]thiophen-2-yl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone
SMILESNCc1cccc(-c2ccc(C(=O)N3N=C(c4cccnc4)CC3c3ccccc3O)s2)c1
InChIInChI=1S/C26H22N4O2S/c27-15-17-5-3-6-18(13-17)24-10-11-25(33-24)26(32)30-22(20-8-1-2-9-23(20)31)14-21(29-30)19-7-4-12-28-16-19/h1-13,16,22,31H,14-15,27H2
InChIKeyAWKYBQKEOZWDCM-UHFFFAOYSA-N
MW454.56 g/mol
LogP4.97
Rot. Bonds5

About [5-[3-(aminomethyl)phenyl]thiophen-2-yl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone

[5-[3-(aminomethyl)phenyl]thiophen-2-yl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone (PubChem CID 24829351) has the molecular formula C26H22N4O2S and a molecular weight of 454.56 g/mol. Its IUPAC name is [5-[3-(aminomethyl)phenyl]thiophen-2-yl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone.

Molecular Properties

Compound Name[5-[3-(aminomethyl)phenyl]thiophen-2-yl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone
PubChem CID24829351
Molecular FormulaC26H22N4O2S
Molecular Weight454.56 g/mol
Exact Mass454.15
IUPAC Name[5-[3-(aminomethyl)phenyl]thiophen-2-yl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone
SMILESNCc1cccc(-c2ccc(C(=O)N3N=C(c4cccnc4)CC3c3ccccc3O)s2)c1
InChIInChI=1S/C26H22N4O2S/c27-15-17-5-3-6-18(13-17)24-10-11-25(33-24)26(32)30-22(20-8-1-2-9-23(20)31)14-21(29-30)19-7-4-12-28-16-19/h1-13,16,22,31H,14-15,27H2
InChIKeyAWKYBQKEOZWDCM-UHFFFAOYSA-N
XLogP4.97
TPSA91.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.56
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-[3-(aminomethyl)phenyl]thiophen-2-yl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone?
The IUPAC name of [5-[3-(aminomethyl)phenyl]thiophen-2-yl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone (CID 24829351) is [5-[3-(aminomethyl)phenyl]thiophen-2-yl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone.
What is the SMILES notation for [5-[3-(aminomethyl)phenyl]thiophen-2-yl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone?
The canonical SMILES for [5-[3-(aminomethyl)phenyl]thiophen-2-yl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone is NCc1cccc(-c2ccc(C(=O)N3N=C(c4cccnc4)CC3c3ccccc3O)s2)c1.
What is the InChIKey of [5-[3-(aminomethyl)phenyl]thiophen-2-yl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone?
The InChIKey is AWKYBQKEOZWDCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O2S/c27-15-17-5-3-6-18(13-17)24-10-11-25(33-24)26(32)30-22(20-8-1-2-9-23(20)31)14-21(29-30)19-7-4-12-28-16-19/h1-13,16,22,31H,14-15,27H2.
What are the key properties of [5-[3-(aminomethyl)phenyl]thiophen-2-yl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone?
[5-[3-(aminomethyl)phenyl]thiophen-2-yl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone has a molecular weight of 454.56 g/mol, XLogP of 4.97, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-(aminomethyl)phenyl]thiophen-2-yl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone is sourced from PubChem (CID 24829351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).