2-[1-(2-chlorophenyl)-5-[5-(1-methylpyrazol-4-yl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol

C20H19ClN4OS — CID 59631654

IUPAC2-[1-(2-chlorophenyl)-5-[5-(1-methylpyrazol-4-yl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol
SMILESCn1cc(-c2ccc(-c3cc(C(C)(C)O)nn3-c3ccccc3Cl)s2)cn1
InChIInChI=1S/C20H19ClN4OS/c1-20(2,26)19-10-16(25(23-19)15-7-5-4-6-14(15)21)18-9-8-17(27-18)13-11-22-24(3)12-13/h4-12,26H,1-3H3
InChIKeyHSHJURJJURANDU-UHFFFAOYSA-N
MW398.92 g/mol
LogP4.88
Rot. Bonds4

About 2-[1-(2-chlorophenyl)-5-[5-(1-methylpyrazol-4-yl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol

2-[1-(2-chlorophenyl)-5-[5-(1-methylpyrazol-4-yl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol (PubChem CID 59631654) has the molecular formula C20H19ClN4OS and a molecular weight of 398.92 g/mol. Its IUPAC name is 2-[1-(2-chlorophenyl)-5-[5-(1-methylpyrazol-4-yl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol.

Molecular Properties

Compound Name2-[1-(2-chlorophenyl)-5-[5-(1-methylpyrazol-4-yl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol
PubChem CID59631654
Molecular FormulaC20H19ClN4OS
Molecular Weight398.92 g/mol
Exact Mass398.10
IUPAC Name2-[1-(2-chlorophenyl)-5-[5-(1-methylpyrazol-4-yl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol
SMILESCn1cc(-c2ccc(-c3cc(C(C)(C)O)nn3-c3ccccc3Cl)s2)cn1
InChIInChI=1S/C20H19ClN4OS/c1-20(2,26)19-10-16(25(23-19)15-7-5-4-6-14(15)21)18-9-8-17(27-18)13-11-22-24(3)12-13/h4-12,26H,1-3H3
InChIKeyHSHJURJJURANDU-UHFFFAOYSA-N
XLogP4.88
TPSA55.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.92
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-chlorophenyl)-5-[5-(1-methylpyrazol-4-yl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol?
The IUPAC name of 2-[1-(2-chlorophenyl)-5-[5-(1-methylpyrazol-4-yl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol (CID 59631654) is 2-[1-(2-chlorophenyl)-5-[5-(1-methylpyrazol-4-yl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol.
What is the SMILES notation for 2-[1-(2-chlorophenyl)-5-[5-(1-methylpyrazol-4-yl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol?
The canonical SMILES for 2-[1-(2-chlorophenyl)-5-[5-(1-methylpyrazol-4-yl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol is Cn1cc(-c2ccc(-c3cc(C(C)(C)O)nn3-c3ccccc3Cl)s2)cn1.
What is the InChIKey of 2-[1-(2-chlorophenyl)-5-[5-(1-methylpyrazol-4-yl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol?
The InChIKey is HSHJURJJURANDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4OS/c1-20(2,26)19-10-16(25(23-19)15-7-5-4-6-14(15)21)18-9-8-17(27-18)13-11-22-24(3)12-13/h4-12,26H,1-3H3.
What are the key properties of 2-[1-(2-chlorophenyl)-5-[5-(1-methylpyrazol-4-yl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol?
2-[1-(2-chlorophenyl)-5-[5-(1-methylpyrazol-4-yl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol has a molecular weight of 398.92 g/mol, XLogP of 4.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-chlorophenyl)-5-[5-(1-methylpyrazol-4-yl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol is sourced from PubChem (CID 59631654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).