N-[2-bromo-4-chloro-6-(prop-2-ynylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-thiophen-3-yloxypyrazole-5-carboxamide

C23H14BrCl2N5O3S — CID 175077715

IUPACN-[2-bromo-4-chloro-6-(prop-2-ynylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-thiophen-3-yloxypyrazole-5-carboxamide
SMILESC#CCNC(=O)c1cc(Cl)cc(Br)c1NC(=O)c1cc(Oc2ccsc2)nn1-c1ncccc1Cl
InChIInChI=1S/C23H14BrCl2N5O3S/c1-2-6-28-22(32)15-9-13(25)10-16(24)20(15)29-23(33)18-11-19(34-14-5-8-35-12-14)30-31(18)21-17(26)4-3-7-27-21/h1,3-5,7-12H,6H2,(H,28,32)(H,29,33)
InChIKeyRLAYKGFNMZVNQS-UHFFFAOYSA-N
MW591.27 g/mol
LogP5.81
Rot. Bonds7

About N-[2-bromo-4-chloro-6-(prop-2-ynylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-thiophen-3-yloxypyrazole-5-carboxamide

N-[2-bromo-4-chloro-6-(prop-2-ynylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-thiophen-3-yloxypyrazole-5-carboxamide (PubChem CID 175077715) has the molecular formula C23H14BrCl2N5O3S and a molecular weight of 591.27 g/mol. Its IUPAC name is N-[2-bromo-4-chloro-6-(prop-2-ynylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-thiophen-3-yloxypyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-bromo-4-chloro-6-(prop-2-ynylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-thiophen-3-yloxypyrazole-5-carboxamide
PubChem CID175077715
Molecular FormulaC23H14BrCl2N5O3S
Molecular Weight591.27 g/mol
Exact Mass588.94
IUPAC NameN-[2-bromo-4-chloro-6-(prop-2-ynylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-thiophen-3-yloxypyrazole-5-carboxamide
SMILESC#CCNC(=O)c1cc(Cl)cc(Br)c1NC(=O)c1cc(Oc2ccsc2)nn1-c1ncccc1Cl
InChIInChI=1S/C23H14BrCl2N5O3S/c1-2-6-28-22(32)15-9-13(25)10-16(24)20(15)29-23(33)18-11-19(34-14-5-8-35-12-14)30-31(18)21-17(26)4-3-7-27-21/h1,3-5,7-12H,6H2,(H,28,32)(H,29,33)
InChIKeyRLAYKGFNMZVNQS-UHFFFAOYSA-N
XLogP5.81
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.27
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-bromo-4-chloro-6-(prop-2-ynylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-thiophen-3-yloxypyrazole-5-carboxamide?
The IUPAC name of N-[2-bromo-4-chloro-6-(prop-2-ynylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-thiophen-3-yloxypyrazole-5-carboxamide (CID 175077715) is N-[2-bromo-4-chloro-6-(prop-2-ynylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-thiophen-3-yloxypyrazole-5-carboxamide.
What is the SMILES notation for N-[2-bromo-4-chloro-6-(prop-2-ynylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-thiophen-3-yloxypyrazole-5-carboxamide?
The canonical SMILES for N-[2-bromo-4-chloro-6-(prop-2-ynylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-thiophen-3-yloxypyrazole-5-carboxamide is C#CCNC(=O)c1cc(Cl)cc(Br)c1NC(=O)c1cc(Oc2ccsc2)nn1-c1ncccc1Cl.
What is the InChIKey of N-[2-bromo-4-chloro-6-(prop-2-ynylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-thiophen-3-yloxypyrazole-5-carboxamide?
The InChIKey is RLAYKGFNMZVNQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14BrCl2N5O3S/c1-2-6-28-22(32)15-9-13(25)10-16(24)20(15)29-23(33)18-11-19(34-14-5-8-35-12-14)30-31(18)21-17(26)4-3-7-27-21/h1,3-5,7-12H,6H2,(H,28,32)(H,29,33).
What are the key properties of N-[2-bromo-4-chloro-6-(prop-2-ynylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-thiophen-3-yloxypyrazole-5-carboxamide?
N-[2-bromo-4-chloro-6-(prop-2-ynylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-thiophen-3-yloxypyrazole-5-carboxamide has a molecular weight of 591.27 g/mol, XLogP of 5.81, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-bromo-4-chloro-6-(prop-2-ynylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-thiophen-3-yloxypyrazole-5-carboxamide is sourced from PubChem (CID 175077715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).