5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-N-[(2S)-1-hydroxy-3-thiophen-2-ylpropan-2-yl]thiophene-2-carboxamide

C26H20Cl2N4O2S2 — CID 25015905

IUPAC5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-N-[(2S)-1-hydroxy-3-thiophen-2-ylpropan-2-yl]thiophene-2-carboxamide
SMILESO=C(N[C@H](CO)Cc1cccs1)c1ccc(-c2cc(-c3cccnc3)nn2-c2ccc(Cl)c(Cl)c2)s1
InChIInChI=1S/C26H20Cl2N4O2S2/c27-20-6-5-18(12-21(20)28)32-23(13-22(31-32)16-3-1-9-29-14-16)24-7-8-25(36-24)26(34)30-17(15-33)11-19-4-2-10-35-19/h1-10,12-14,17,33H,11,15H2,(H,30,34)/t17-/m0/s1
InChIKeyVUOKYAWASFGTJD-KRWDZBQOSA-N
MW555.51 g/mol
LogP6.36
Rot. Bonds8

About 5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-N-[(2S)-1-hydroxy-3-thiophen-2-ylpropan-2-yl]thiophene-2-carboxamide

5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-N-[(2S)-1-hydroxy-3-thiophen-2-ylpropan-2-yl]thiophene-2-carboxamide (PubChem CID 25015905) has the molecular formula C26H20Cl2N4O2S2 and a molecular weight of 555.51 g/mol. Its IUPAC name is 5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-N-[(2S)-1-hydroxy-3-thiophen-2-ylpropan-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-N-[(2S)-1-hydroxy-3-thiophen-2-ylpropan-2-yl]thiophene-2-carboxamide
PubChem CID25015905
Molecular FormulaC26H20Cl2N4O2S2
Molecular Weight555.51 g/mol
Exact Mass554.04
IUPAC Name5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-N-[(2S)-1-hydroxy-3-thiophen-2-ylpropan-2-yl]thiophene-2-carboxamide
SMILESO=C(N[C@H](CO)Cc1cccs1)c1ccc(-c2cc(-c3cccnc3)nn2-c2ccc(Cl)c(Cl)c2)s1
InChIInChI=1S/C26H20Cl2N4O2S2/c27-20-6-5-18(12-21(20)28)32-23(13-22(31-32)16-3-1-9-29-14-16)24-7-8-25(36-24)26(34)30-17(15-33)11-19-4-2-10-35-19/h1-10,12-14,17,33H,11,15H2,(H,30,34)/t17-/m0/s1
InChIKeyVUOKYAWASFGTJD-KRWDZBQOSA-N
XLogP6.36
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.51
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-N-[(2S)-1-hydroxy-3-thiophen-2-ylpropan-2-yl]thiophene-2-carboxamide?
The IUPAC name of 5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-N-[(2S)-1-hydroxy-3-thiophen-2-ylpropan-2-yl]thiophene-2-carboxamide (CID 25015905) is 5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-N-[(2S)-1-hydroxy-3-thiophen-2-ylpropan-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for 5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-N-[(2S)-1-hydroxy-3-thiophen-2-ylpropan-2-yl]thiophene-2-carboxamide?
The canonical SMILES for 5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-N-[(2S)-1-hydroxy-3-thiophen-2-ylpropan-2-yl]thiophene-2-carboxamide is O=C(N[C@H](CO)Cc1cccs1)c1ccc(-c2cc(-c3cccnc3)nn2-c2ccc(Cl)c(Cl)c2)s1.
What is the InChIKey of 5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-N-[(2S)-1-hydroxy-3-thiophen-2-ylpropan-2-yl]thiophene-2-carboxamide?
The InChIKey is VUOKYAWASFGTJD-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H20Cl2N4O2S2/c27-20-6-5-18(12-21(20)28)32-23(13-22(31-32)16-3-1-9-29-14-16)24-7-8-25(36-24)26(34)30-17(15-33)11-19-4-2-10-35-19/h1-10,12-14,17,33H,11,15H2,(H,30,34)/t17-/m0/s1.
What are the key properties of 5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-N-[(2S)-1-hydroxy-3-thiophen-2-ylpropan-2-yl]thiophene-2-carboxamide?
5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-N-[(2S)-1-hydroxy-3-thiophen-2-ylpropan-2-yl]thiophene-2-carboxamide has a molecular weight of 555.51 g/mol, XLogP of 6.36, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-N-[(2S)-1-hydroxy-3-thiophen-2-ylpropan-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 25015905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).