2,4-dichloro-N-[3-(3-hydroxyazetidine-1-carbonyl)-1-phenylpyrazol-5-yl]-5-pyridin-2-ylbenzamide

C25H19Cl2N5O3 — CID 126963052

IUPAC2,4-dichloro-N-[3-(3-hydroxyazetidine-1-carbonyl)-1-phenylpyrazol-5-yl]-5-pyridin-2-ylbenzamide
SMILESO=C(Nc1cc(C(=O)N2CC(O)C2)nn1-c1ccccc1)c1cc(-c2ccccn2)c(Cl)cc1Cl
InChIInChI=1S/C25H19Cl2N5O3/c26-19-11-20(27)18(10-17(19)21-8-4-5-9-28-21)24(34)29-23-12-22(25(35)31-13-16(33)14-31)30-32(23)15-6-2-1-3-7-15/h1-12,16,33H,13-14H2,(H,29,34)
InChIKeyDGTCCBWZCOHBLV-UHFFFAOYSA-N
MW508.37 g/mol
LogP4.31
Rot. Bonds5

About 2,4-dichloro-N-[3-(3-hydroxyazetidine-1-carbonyl)-1-phenylpyrazol-5-yl]-5-pyridin-2-ylbenzamide

2,4-dichloro-N-[3-(3-hydroxyazetidine-1-carbonyl)-1-phenylpyrazol-5-yl]-5-pyridin-2-ylbenzamide (PubChem CID 126963052) has the molecular formula C25H19Cl2N5O3 and a molecular weight of 508.37 g/mol. Its IUPAC name is 2,4-dichloro-N-[3-(3-hydroxyazetidine-1-carbonyl)-1-phenylpyrazol-5-yl]-5-pyridin-2-ylbenzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[3-(3-hydroxyazetidine-1-carbonyl)-1-phenylpyrazol-5-yl]-5-pyridin-2-ylbenzamide
PubChem CID126963052
Molecular FormulaC25H19Cl2N5O3
Molecular Weight508.37 g/mol
Exact Mass507.09
IUPAC Name2,4-dichloro-N-[3-(3-hydroxyazetidine-1-carbonyl)-1-phenylpyrazol-5-yl]-5-pyridin-2-ylbenzamide
SMILESO=C(Nc1cc(C(=O)N2CC(O)C2)nn1-c1ccccc1)c1cc(-c2ccccn2)c(Cl)cc1Cl
InChIInChI=1S/C25H19Cl2N5O3/c26-19-11-20(27)18(10-17(19)21-8-4-5-9-28-21)24(34)29-23-12-22(25(35)31-13-16(33)14-31)30-32(23)15-6-2-1-3-7-15/h1-12,16,33H,13-14H2,(H,29,34)
InChIKeyDGTCCBWZCOHBLV-UHFFFAOYSA-N
XLogP4.31
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.37
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[3-(3-hydroxyazetidine-1-carbonyl)-1-phenylpyrazol-5-yl]-5-pyridin-2-ylbenzamide?
The IUPAC name of 2,4-dichloro-N-[3-(3-hydroxyazetidine-1-carbonyl)-1-phenylpyrazol-5-yl]-5-pyridin-2-ylbenzamide (CID 126963052) is 2,4-dichloro-N-[3-(3-hydroxyazetidine-1-carbonyl)-1-phenylpyrazol-5-yl]-5-pyridin-2-ylbenzamide.
What is the SMILES notation for 2,4-dichloro-N-[3-(3-hydroxyazetidine-1-carbonyl)-1-phenylpyrazol-5-yl]-5-pyridin-2-ylbenzamide?
The canonical SMILES for 2,4-dichloro-N-[3-(3-hydroxyazetidine-1-carbonyl)-1-phenylpyrazol-5-yl]-5-pyridin-2-ylbenzamide is O=C(Nc1cc(C(=O)N2CC(O)C2)nn1-c1ccccc1)c1cc(-c2ccccn2)c(Cl)cc1Cl.
What is the InChIKey of 2,4-dichloro-N-[3-(3-hydroxyazetidine-1-carbonyl)-1-phenylpyrazol-5-yl]-5-pyridin-2-ylbenzamide?
The InChIKey is DGTCCBWZCOHBLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19Cl2N5O3/c26-19-11-20(27)18(10-17(19)21-8-4-5-9-28-21)24(34)29-23-12-22(25(35)31-13-16(33)14-31)30-32(23)15-6-2-1-3-7-15/h1-12,16,33H,13-14H2,(H,29,34).
What are the key properties of 2,4-dichloro-N-[3-(3-hydroxyazetidine-1-carbonyl)-1-phenylpyrazol-5-yl]-5-pyridin-2-ylbenzamide?
2,4-dichloro-N-[3-(3-hydroxyazetidine-1-carbonyl)-1-phenylpyrazol-5-yl]-5-pyridin-2-ylbenzamide has a molecular weight of 508.37 g/mol, XLogP of 4.31, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[3-(3-hydroxyazetidine-1-carbonyl)-1-phenylpyrazol-5-yl]-5-pyridin-2-ylbenzamide is sourced from PubChem (CID 126963052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).